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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:22 UTC
Update Date2023-02-21 17:27:34 UTC
HMDB IDHMDB0040062
Secondary Accession Numbers
  • HMDB40062
Metabolite Identification
Common Name4-Ethyl-5-methylthiazole
Description4-Ethyl-5-methylthiazole 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-Ethyl-5-methylthiazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 4-ethyl-5-methylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-5-methylthiazole.
Structure
Data?1677000454
Synonyms
ValueSource
4-Ethyl-5-methyl-1,3-thiazoleHMDB
Chemical FormulaC6H9NS
Average Molecular Weight127.207
Monoisotopic Molecular Weight127.045569983
IUPAC Name4-ethyl-5-methyl-1,3-thiazole
Traditional Name4-ethyl-5-methyl-1,3-thiazole
CAS Registry Number52414-91-2
SMILES
CCC1=C(C)SC=N1
InChI Identifier
InChI=1S/C6H9NS/c1-3-6-5(2)8-4-7-6/h4H,3H2,1-2H3
InChI KeyQCIOXFPPEGZRFY-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 effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point127 - 129 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.35 g/LALOGPS
logP2.31ALOGPS
logP2.11ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)3.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.54 m³·mol⁻¹ChemAxon
Polarizability13.98 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]+122.98531661259
DarkChem[M-H]-119.88431661259
DeepCCS[M+H]+135.74930932474
DeepCCS[M-H]-132.44230932474
DeepCCS[M-2H]-169.40430932474
DeepCCS[M+Na]+144.40130932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethyl-5-methylthiazoleCCC1=C(C)SC=N11396.9Standard polar33892256
4-Ethyl-5-methylthiazoleCCC1=C(C)SC=N1982.3Standard non polar33892256
4-Ethyl-5-methylthiazoleCCC1=C(C)SC=N11004.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Ethyl-5-methylthiazole EI-B (Non-derivatized)splash10-004i-7900000000-69e8ee4d2a2aeeede5352017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Ethyl-5-methylthiazole EI-B (Non-derivatized)splash10-004i-7900000000-69e8ee4d2a2aeeede5352018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-5-methylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-8900000000-71472ce2ba42a3d8eacb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-5-methylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-5-methylthiazole 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-Ethyl-5-methylthiazole 10V, Positive-QTOFsplash10-004i-0900000000-08a9884d3a66f3e88acc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 20V, Positive-QTOFsplash10-004i-1900000000-42d12ea25c669f2d238b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 40V, Positive-QTOFsplash10-00ko-9100000000-789b7782cd707f67da262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 10V, Negative-QTOFsplash10-004i-2900000000-684a726af78346d711ed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 20V, Negative-QTOFsplash10-0059-9800000000-d7238ce46a9b482fa7e12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 40V, Negative-QTOFsplash10-0gb9-9000000000-7e690821db337c1b4ba92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 10V, Negative-QTOFsplash10-054o-9200000000-78b6f43b051332a5b2de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 20V, Negative-QTOFsplash10-0a59-9100000000-708312d01f6fc1ae58792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-6a3e64cb10766d1fad2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 10V, Positive-QTOFsplash10-004i-0900000000-ddbc35da17e9511ed4c72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 20V, Positive-QTOFsplash10-00ou-9600000000-6fdffad48c58459e17e02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-5-methylthiazole 40V, Positive-QTOFsplash10-014i-9000000000-ab90be831ed783ddd6272021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • 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 IDFDB019749
KNApSAcK IDNot Available
Chemspider ID454795
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521384
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.. .