Record Information
Version1.0
Creation date2010-04-08 22:14:33 UTC
Update date2019-11-26 03:17:49 UTC
Primary IDFDB019749
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number52414-91-2
Structure
Thumb
Synonyms
Predicted 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
Chemical FormulaC6H9NS
IUPAC name4-ethyl-5-methyl-1,3-thiazole
InChI IdentifierInChI=1S/C6H9NS/c1-3-6-5(2)8-4-7-6/h4H,3H2,1-2H3
InChI KeyQCIOXFPPEGZRFY-UHFFFAOYSA-N
Isomeric SMILESCCC1=C(C)SC=N1
Average Molecular Weight127.207
Monoisotopic Molecular Weight127.045569983
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Ethyl-5-methylthiazole, non-derivatized, GC-MS Spectrumsplash10-004i-7900000000-69e8ee4d2a2aeeede535Spectrum
GC-MS4-Ethyl-5-methylthiazole, non-derivatized, GC-MS Spectrumsplash10-004i-7900000000-69e8ee4d2a2aeeede535Spectrum
Predicted GC-MS4-Ethyl-5-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01t9-8900000000-71472ce2ba42a3d8eacbSpectrum
Predicted GC-MS4-Ethyl-5-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Ethyl-5-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-08a9884d3a66f3e88acc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-42d12ea25c669f2d238b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-9100000000-789b7782cd707f67da262017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-684a726af78346d711ed2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-9800000000-d7238ce46a9b482fa7e12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-7e690821db337c1b4ba92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-054o-9200000000-78b6f43b051332a5b2de2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-9100000000-708312d01f6fc1ae58792021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-6a3e64cb10766d1fad2c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-ddbc35da17e9511ed4c72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ou-9600000000-6fdffad48c58459e17e02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-ab90be831ed783ddd6272021-09-24View Spectrum
NMRNot Available
ChemSpider ID454795
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID521384
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40062
CRC / DFC (Dictionary of Food Compounds) IDMCQ27-C:MCR38-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference