Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Record Information

Version

2.0

Creation Date

2012-10-10 12:14:17 -0600

Update Date

2015-08-05 16:22:03 -0600

Secondary Accession Numbers

ECMDB23055

Identification

Name:

4-methyl-5-(2-hydroxyethyl)thiazole

Description

A 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5

Structure

MOL SDF PDB SMILES InChI

Synonyms:

2-(4-Methyl-1,3-thiazol-5-yl)ethanol
2-(4-Methyl-5-thiazolyl)ethanol
2-(4-METHYL-thiazol-5-yl)-ethanol
2-(4-Methylthiazol-5-yl)ethanol
2-(4-Methylthiazole-5-yl)ethanol
4-Methyl-5-(2'-hydroxyethyl)-thiazole
4-Methyl-5-(2-hydroxyethyl)-thiazole
4-Methyl-5-(2-hydroxyethyl)thiazole
4-METHYL-5-(b-hydroxyethyl)-thiazole
4-Methyl-5-(b-hydroxyethyl)thiazole
4-METHYL-5-(beta-hydroxyethyl)-thiazole
4-Methyl-5-(beta-hydroxyethyl)thiazole
4-METHYL-5-(β-hydroxyethyl)-thiazole
4-Methyl-5-(β-hydroxyethyl)thiazole
4-Methyl-5-hydroxethylthiazole
4-Methyl-5-hydroxyethylthiazole
4-Methyl-5-thiazoleethanol
4-Methyl-5-thiazoleethanol, 9ci
4-Methyl-5-thiazolethanol
4-Methyl-5-thiazolylethanol
4-Metyl-5-(b-hydroxyethyl)thiazole
4-Metyl-5-(beta-hydroxyethyl)thiazole
4-Metyl-5-(β-hydroxyethyl)thiazole
5-(2-Hydroxyethyl)-4-methylthiazole (sulfurol)
5-(2-Hydroxyethyl)-4-methylthiazole (sulphurol)
5-(b-Hydroxyethyl)-4-methylthiazole
5-(beta-Hydroxyethyl)-4-methylthiazole
5-(Hydroxyethyl)-4-methylthiazole
5-(β-Hydroxyethyl)-4-methylthiazole
FEMA 3204
Hemineurine
HET
MHT
Sulfurol
Sulphurol
Thiamine breakdown product 4-methyl-5-thiazoleethanol- from
Thiamine thiazole
Thiazole, 5-(2-hydroxyethyl)-4-methyl
TZE

Chemical Formula:

C₆H₉NOS

Weight:

Average: 143.207
Monoisotopic: 143.040484605

InChI Key:

BKAWJIRCKVUVED-UHFFFAOYSA-N

InChI:

InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

CAS number:

137-00-8

IUPAC Name:

2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol

Traditional IUPAC Name:

4-methyl-5-thiazoleethanol

SMILES:

CC1=C(CCO)SC=N1

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

4,5-disubstituted thiazoles

Alternative Parents

Substituents

4,5-disubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3-thiazole (CHEBI:17957 )
primary alcohol (CHEBI:17957 )
Thiazole alkaloids (C04294 )
a thiazole (THZ )

Physical Properties

State:

Not Available

Charge:

Melting point:

< 25 C

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	2.26 g/L	ALOGPS
logP	0.67	ALOGPS
logP	0.42	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	15.62	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.32 m³·mol⁻¹	ChemAxon
Polarizability	14.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

5-(2-Hydroxyethyl)-4-methylthiazole + Adenosine triphosphate + 4-methyl-5-(2-hydroxyethyl)thiazole <> 4-Methyl-5-(2-phosphoethyl)-thiazole + ADP + Hydrogen ion

SMPDB Pathways:

Not Available

KEGG Pathways:

Metabolic pathways eco01100
Thiamine metabolism ec00730

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0udi-3910000000-2c7da803c60f23e92cb8	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-3900000000-373fe84bca11e1b9a8e8	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-3910000000-2c7da803c60f23e92cb8	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-2910000000-917762a1db7938b1744a	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5900000000-a533361156b4169f3662	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9320000000-2699a9d0d4585266a9fb	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-752807b0316740b2f094	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-78f29564099d057faa39	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-1900000000-eed8b0468f9906ba231c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-3900000000-f44ad5d4a3225d9b0bcc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-9700000000-33a95f67a6613491886d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01ox-0900000000-06db10539c8be16d6109	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-1900000000-0c0977714e57292d99f9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03dl-0900000000-88e26c627663843f9708	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-1900000000-0c0977714e57292d99f9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0900000000-77f0167f1adcb7bd13de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-7716ea7b3c8440649464	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ta-9500000000-67d0defea9e8825ae1aa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-1900000000-11ac5d4965cdb773ab47	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006w-9600000000-fbed1a518b95bea3510c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7872cc957fe09907a8b7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0900000000-2e5c326d07e929018d95	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u3-8900000000-c889afd6f3bb43d37fdb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9100000000-b0bb72c5777ad7b7b1a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-b34c758ceec8653ad03f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-9300000000-70a6aa386fb75b9d9b36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-bb4dcf1719345df44077	View in MoNA
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	17957
HMDB ID	HMDB32985
Pubchem Compound ID	1136
Kegg ID	C04294
ChemSpider ID	1104
Wikipedia ID	Not Available
BioCyc ID	Not Available
Ligand Expo	TZE

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

4-methyl-5-(2-hydroxyethyl)thiazole (M2MDB003445)

Structure for #<Compound:0xa6a17aec>