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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:59 UTC
Update Date2022-03-07 02:53:08 UTC
HMDB IDHMDB0031858
Secondary Accession Numbers
  • HMDB31858
Metabolite Identification
Common Name4-Methyl-5-vinylthiazole
Description4-Methyl-5-vinylthiazole 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. 4-Methyl-5-vinylthiazole is a cocoa, musty, and nutty tasting compound. 4-Methyl-5-vinylthiazole is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). 4-Methyl-5-vinylthiazole has also been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), welsh onions (Allium fistulosum), fruits, green onion, and red onion. This could make 4-methyl-5-vinylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methyl-5-vinylthiazole.
Structure
Data?1563862181
Synonyms
ValueSource
4-Methyl-5-vinyl thiazoleHMDB
4-Methyl-5-vinyl-1,3-thiazoleHMDB
4-Methyl-5-vinyl-thiazoleHMDB
5-Ethenyl-4-methyl-thiazoleHMDB
5-Ethenyl-4-methylthiazoleHMDB
5-Vinyl-4-methylthiazoleHMDB
FEMA 3313HMDB
4-Methyl-5-vinylthiazoleMeSH
Chemical FormulaC6H7NS
Average Molecular Weight125.191
Monoisotopic Molecular Weight125.029919919
IUPAC Name5-ethenyl-4-methyl-1,3-thiazole
Traditional Namethiazole, 5-ethenyl-4-methyl-
CAS Registry Number1759-28-0
SMILES
CC1=C(SC=N1)C=C
InChI Identifier
InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3
InChI KeyQUAMMXIRDIIGDJ-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 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 effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-15 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.39 g/LALOGPS
logP1.85ALOGPS
logP1.63ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.33 m³·mol⁻¹ChemAxon
Polarizability13.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.52231661259
DarkChem[M-H]-117.29231661259
DeepCCS[M+H]+123.14830932474
DeepCCS[M-H]-120.00130932474
DeepCCS[M-2H]-156.96830932474
DeepCCS[M+Na]+131.80330932474
AllCCS[M+H]+122.432859911
AllCCS[M+H-H2O]+117.532859911
AllCCS[M+NH4]+126.932859911
AllCCS[M+Na]+128.232859911
AllCCS[M-H]-123.332859911
AllCCS[M+Na-2H]-125.832859911
AllCCS[M+HCOO]-128.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methyl-5-vinylthiazoleCC1=C(SC=N1)C=C1479.9Standard polar33892256
4-Methyl-5-vinylthiazoleCC1=C(SC=N1)C=C1029.8Standard non polar33892256
4-Methyl-5-vinylthiazoleCC1=C(SC=N1)C=C1025.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-5-vinylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9400000000-2d64c94989a9adba5d3a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-5-vinylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-5-vinylthiazole 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 - 4-Methyl-5-vinylthiazole 10V, Negative-QTOFsplash10-00di-2900000000-1fdba7bfc799d4f110652016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 20V, Negative-QTOFsplash10-00dj-9500000000-5dffcbd8aa3db38882302016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 40V, Negative-QTOFsplash10-0904-9000000000-7042cf638bcbcc421b4c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 10V, Negative-QTOFsplash10-00di-7900000000-6bfd96b08703b2df76562021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 20V, Negative-QTOFsplash10-00xr-9000000000-20f3b8ffd49cda4f20d52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-74f5dd14b522f1edd3382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 10V, Positive-QTOFsplash10-004i-0900000000-6a3080d223373681b5152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 20V, Positive-QTOFsplash10-004i-1900000000-2341758419d14108e5ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 40V, Positive-QTOFsplash10-0wor-9300000000-c23f29f0dfb3d67ba06d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 10V, Positive-QTOFsplash10-004i-1900000000-5e472ae576bb63ba3c8c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 20V, Positive-QTOFsplash10-004i-9600000000-2783a52336210003331d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-vinylthiazole 40V, Positive-QTOFsplash10-014l-9000000000-6dade7426dfad6c5d9562021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008542
KNApSAcK IDNot Available
Chemspider ID14889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15654
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.. .