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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:25:09 UTC

Update Date

2023-02-21 17:25:42 UTC

HMDB ID

HMDB0037178

Secondary Accession Numbers

HMDB37178

Metabolite Identification

Common Name

5-Methoxy-2-methylthiazole

Description

5-Methoxy-2-methylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. 5-Methoxy-2-methylthiazole is a cabbage, green, and sulfurous tasting compound. Based on a literature review very few articles have been published on 5-Methoxy-2-methylthiazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methyl-5-methoxythiazole	HMDB
5-Methoxy-2-methyl-thiazole	HMDB
5-Methoxy-2-methylthiazole, 9ci	HMDB
FEMA 3192	HMDB

Chemical Formula

C₅H₇NOS

Average Molecular Weight

129.18

Monoisotopic Molecular Weight

129.024834541

IUPAC Name

5-methoxy-2-methyl-1,3-thiazole

Traditional Name

thiazole, 5-methoxy-2-methyl-

CAS Registry Number

38205-64-0

SMILES

COC1=CN=C(C)S1

InChI Identifier

InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3

InChI Key

KNHWRHAKUZHDQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,5-disubstituted thiazoles

Alternative Parents

Substituents

Alkyl aryl ether
2,5-disubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0037178)
Cytoplasm (HMDB: HMDB0037178)

Source

Exogenous

Food

Food (HMDB: HMDB0037178)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037178)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037178)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.17 g/L	ALOGPS
logP	1.18	ALOGPS
logP	0.76	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	2.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	31.33 m³·mol⁻¹	ChemAxon
Polarizability	13.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	124.467	31661259
DarkChem	[M-H]-	121.925	31661259
DeepCCS	[M+H]+	132.152	30932474
DeepCCS	[M-H]-	129.981	30932474
DeepCCS	[M-2H]-	165.625	30932474
DeepCCS	[M+Na]+	140.499	30932474
AllCCS	[M+H]+	126.5	32859911
AllCCS	[M+H-H2O]+	121.9	32859911
AllCCS	[M+NH4]+	130.8	32859911
AllCCS	[M+Na]+	132.0	32859911
AllCCS	[M-H]-	126.4	32859911
AllCCS	[M+Na-2H]-	129.2	32859911
AllCCS	[M+HCOO]-	132.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methoxy-2-methylthiazole	COC1=CN=C(C)S1	1486.8	Standard polar	33892256
5-Methoxy-2-methylthiazole	COC1=CN=C(C)S1	989.2	Standard non polar	33892256
5-Methoxy-2-methylthiazole	COC1=CN=C(C)S1	1018.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-2-methylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-9700000000-06595ede787f049a69e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-2-methylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-2-methylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 10V, Positive-QTOF	splash10-001i-0900000000-7a6bf751068f126c710a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 20V, Positive-QTOF	splash10-001i-0900000000-2e1500c92f6ca5ec350d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 40V, Positive-QTOF	splash10-0zmi-9200000000-8aa581bb0c848096d236	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 10V, Negative-QTOF	splash10-004i-2900000000-3a884f16e9596a504bea	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 20V, Negative-QTOF	splash10-0fba-9400000000-470d7d5201face47c2d2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 40V, Negative-QTOF	splash10-0a4i-9000000000-9605986ccac14ba5af99	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 10V, Positive-QTOF	splash10-001i-0900000000-03c5da075eb64de4927a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 20V, Positive-QTOF	splash10-001i-5900000000-741a3e3035fdf9f8d06f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 40V, Positive-QTOF	splash10-0a4i-9000000000-4f2dcc1b3cde537d46ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 10V, Negative-QTOF	splash10-004i-0900000000-032171d9252ea8f1cdb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 20V, Negative-QTOF	splash10-004l-9400000000-7dbfb2ebc8f4ddc17837	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 40V, Negative-QTOF	splash10-0006-9000000000-b50aec71fabd8775e234	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016176

KNApSAcK ID

Not Available

Chemspider ID

55827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61976

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5-Methoxy-2-methylthiazole (HMDB0037178)

MOL for HMDB0037178 (5-Methoxy-2-methylthiazole)

3D MOL for HMDB0037178 (5-Methoxy-2-methylthiazole)

3D SDF for HMDB0037178 (5-Methoxy-2-methylthiazole)

3D-SDF for HMDB0037178 (5-Methoxy-2-methylthiazole)

PDB for HMDB0037178 (5-Methoxy-2-methylthiazole)

3D PDB for HMDB0037178 (5-Methoxy-2-methylthiazole)

SMILES for HMDB0037178 (5-Methoxy-2-methylthiazole)

INCHI for HMDB0037178 (5-Methoxy-2-methylthiazole)

Structure for HMDB0037178 (5-Methoxy-2-methylthiazole)

3D Structure for HMDB0037178 (5-Methoxy-2-methylthiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra