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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:37:23 UTC
Update Date2023-02-21 17:27:38 UTC
HMDB IDHMDB0040082
Secondary Accession Numbers
  • HMDB40082
Metabolite Identification
Common Name5-Ethyl-4-methyl-2-(1-methylethyl)thiazole
Description5-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
Data?1677000458
Synonyms
ValueSource
5-Ethyl-4-methyl-2-(1-methylethyl)-thiazoleHMDB
5-Ethyl-4-methyl-2-(1-methylethyl)thiazole, 9ciHMDB
Chemical FormulaC9H15NS
Average Molecular Weight169.287
Monoisotopic Molecular Weight169.092520175
IUPAC Name5-ethyl-4-methyl-2-(propan-2-yl)-1,3-thiazole
Traditional Name5-ethyl-2-isopropyl-4-methyl-1,3-thiazole
CAS Registry Number53498-31-0
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 KeyAYEGWZGUAQDVNB-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP3.86ALOGPS
logP3.22ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)3.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.08 m³·mol⁻¹ChemAxon
Polarizability20.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.22431661259
DarkChem[M-H]-136.49231661259
DeepCCS[M+H]+140.51930932474
DeepCCS[M-H]-137.86530932474
DeepCCS[M-2H]-173.88130932474
DeepCCS[M+Na]+149.39630932474
AllCCS[M+H]+134.932859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-140.532859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-144.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Ethyl-4-methyl-2-(1-methylethyl)thiazoleCCC1=C(C)N=C(S1)C(C)C1463.1Standard polar33892256
5-Ethyl-4-methyl-2-(1-methylethyl)thiazoleCCC1=C(C)N=C(S1)C(C)C1181.2Standard non polar33892256
5-Ethyl-4-methyl-2-(1-methylethyl)thiazoleCCC1=C(C)N=C(S1)C(C)C1186.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxu-5900000000-d9a99d609cef66ac90702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 10V, Positive-QTOFsplash10-00di-0900000000-f6cc4e0de3455979050c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 20V, Positive-QTOFsplash10-00di-0900000000-bfdc2fa34290f89453f52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 40V, Positive-QTOFsplash10-0aou-9000000000-5dcca9ed5d51fec5961d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 10V, Negative-QTOFsplash10-014i-1900000000-41996cf7ffc1831606ef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 20V, Negative-QTOFsplash10-014i-0900000000-89f24989f89266cba0d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 40V, Negative-QTOFsplash10-000i-9000000000-ea52c053db3639852ef12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 10V, Positive-QTOFsplash10-00di-0900000000-438827e214d6deea0e582021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 20V, Positive-QTOFsplash10-00di-0900000000-a6872d85422715ebdc1c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 40V, Positive-QTOFsplash10-0a4l-9100000000-adc6827c0e4d29a7deac2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 10V, Negative-QTOFsplash10-014i-0900000000-3a2b66e1fedebd6df35c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 20V, Negative-QTOFsplash10-014i-6900000000-422c52f8596794ca3e852021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole 40V, Negative-QTOFsplash10-0ab9-9200000000-51873a329d9e2cbd345e2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019769
KNApSAcK IDNot Available
Chemspider ID2342017
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3085038
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .