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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:37:23 UTC

Update Date

2023-02-21 17:27:38 UTC

HMDB ID

HMDB0040082

Secondary Accession Numbers

HMDB40082

Metabolite Identification

Common Name

5-Ethyl-4-methyl-2-(1-methylethyl)thiazole

Description

5-Ethyl-4-methyl-2-(1-methylethyl)thiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 5-ethyl-4-methyl-2-(1-methylethyl)thiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Ethyl-4-methyl-2-(1-methylethyl)-thiazole	HMDB
5-Ethyl-4-methyl-2-(1-methylethyl)thiazole, 9ci	HMDB

Chemical Formula

C₉H₁₅NS

Average Molecular Weight

169.287

Monoisotopic Molecular Weight

169.092520175

IUPAC Name

5-ethyl-4-methyl-2-(propan-2-yl)-1,3-thiazole

Traditional Name

5-ethyl-2-isopropyl-4-methyl-1,3-thiazole

CAS Registry Number

53498-31-0

SMILES

CCC1=C(C)N=C(S1)C(C)C

InChI Identifier

InChI=1S/C9H15NS/c1-5-8-7(4)10-9(11-8)6(2)3/h6H,5H2,1-4H3

InChI Key

AYEGWZGUAQDVNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040082)
Cell membrane (HMDB: HMDB0040082)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040082)

Source

Exogenous

Food

Food (HMDB: HMDB0040082)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Endogenous

Plant

Plant (HMDB: HMDB0040082)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040082)

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	0.086 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.08 m³·mol⁻¹	ChemAxon
Polarizability	20.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	138.224	31661259
DarkChem	[M-H]-	136.492	31661259
DeepCCS	[M+H]+	140.519	30932474
DeepCCS	[M-H]-	137.865	30932474
DeepCCS	[M-2H]-	173.881	30932474
DeepCCS	[M+Na]+	149.396	30932474
AllCCS	[M+H]+	134.9	32859911
AllCCS	[M+H-H2O]+	130.8	32859911
AllCCS	[M+NH4]+	138.7	32859911
AllCCS	[M+Na]+	139.9	32859911
AllCCS	[M-H]-	140.5	32859911
AllCCS	[M+Na-2H]-	142.2	32859911
AllCCS	[M+HCOO]-	144.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Ethyl-4-methyl-2-(1-methylethyl)thiazole	CCC1=C(C)N=C(S1)C(C)C	1463.1	Standard polar	33892256
5-Ethyl-4-methyl-2-(1-methylethyl)thiazole	CCC1=C(C)N=C(S1)C(C)C	1181.2	Standard non polar	33892256
5-Ethyl-4-methyl-2-(1-methylethyl)thiazole	CCC1=C(C)N=C(S1)C(C)C	1186.2	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-Ethyl-4-methyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxu-5900000000-d9a99d609cef66ac9070	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 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-Ethyl-4-methyl-2-(1-methylethyl)thiazole 10V, Positive-QTOF	splash10-00di-0900000000-f6cc4e0de3455979050c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 20V, Positive-QTOF	splash10-00di-0900000000-bfdc2fa34290f89453f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 40V, Positive-QTOF	splash10-0aou-9000000000-5dcca9ed5d51fec5961d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 10V, Negative-QTOF	splash10-014i-1900000000-41996cf7ffc1831606ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 20V, Negative-QTOF	splash10-014i-0900000000-89f24989f89266cba0d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 40V, Negative-QTOF	splash10-000i-9000000000-ea52c053db3639852ef1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 10V, Positive-QTOF	splash10-00di-0900000000-438827e214d6deea0e58	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 20V, Positive-QTOF	splash10-00di-0900000000-a6872d85422715ebdc1c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 40V, Positive-QTOF	splash10-0a4l-9100000000-adc6827c0e4d29a7deac	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 10V, Negative-QTOF	splash10-014i-0900000000-3a2b66e1fedebd6df35c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 20V, Negative-QTOF	splash10-014i-6900000000-422c52f8596794ca3e85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 40V, Negative-QTOF	splash10-0ab9-9200000000-51873a329d9e2cbd345e	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

Membrane

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

FDB019769

KNApSAcK ID

Not Available

Chemspider ID

2342017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3085038

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-Ethyl-4-methyl-2-(1-methylethyl)thiazole (HMDB0040082)

MOL for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

3D MOL for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

3D SDF for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

3D-SDF for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

PDB for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

3D PDB for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

SMILES for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

INCHI for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

Structure for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

3D Structure for HMDB0040082 (5-Ethyl-4-methyl-2-(1-methylethyl)thiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra