Showing Compound Card for Ethyl-thiazole (CDB005378)

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Record Information
Version1.0
Created at2020-04-27 16:14:38 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005378
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEthyl-thiazole
Description2-Ethylthiazole also known as 2-Ethyl-1,3-thiazole, belongs to the class of organic compounds known as thiazoles. 2-Ethylthiazole is an ethylated derivative of thaizole in which an ethyl group is substituted on the ring at the 2-position. Thiazoles are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. The thiazole ring is a component of the vitamin thiamine (B1). Thiazoles are structurally like imidazoles, where the thiazole sulfur is replaced by nitrogen. 2-Ethylthiazole is a strong base. It is a colorless clear liquid that is soluble in alcohol and insoluble in water. 2-Ethylthiazole has a green and nutty taste and has been found in coffee, mushrooms, tamarind and toona sinensis ( Ref:DOI ). This could make 2-ethylthiazole a potential biomarker for the consumption of these foods. It is a flavoring ingredient for coffee. 2-Ethylthiazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Ethyl-thiazoleHMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.18
Monoisotopic Molecular Weight113.0299
IUPAC Name2-ethyl-1,3-thiazole
Traditional Name2-ethyl-1,3-thiazole
CAS Registry Number15679-09-1
SMILES
CCC1=NC=CS1
InChI Identifier
InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
InChI KeyCGZDWVZMOMDGBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • 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

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point125.5 - 126 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.8ALOGPS
logP1.46ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.33 m³·mol⁻¹ChemAxon
Polarizability11.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSEthyl-thiazole, non-derivatized, GC-MS Spectrumsplash10-0bt9-9500000000-9f68c319bef0e3f4baeaSpectrum
GC-MSEthyl-thiazole, non-derivatized, GC-MS Spectrumsplash10-0bt9-9500000000-9f68c319bef0e3f4baeaSpectrum
Predicted GC-MSEthyl-thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9300000000-0f83c8002c2f2c3c0292Spectrum
Predicted GC-MSEthyl-thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-a17824e66b5d4817c5f22016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-61e91a8907479619a6092016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-94a6834e0fefa4f10bfc2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-d2a18968d36afe780ecf2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9600000000-7c9cad4b6a90657f2e742016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-46e9ddd4c6d063fd5bf02016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-13b5f40dd1e781e5a4d02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-fb9d5dec26dc19758bc52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-af4dd89ea883ed3b0f702021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-e420338d39505d8684bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-376481aa1ae2187ac1042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-9e63282bb780c0e48bb02021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0040036
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019722
KNApSAcK IDNot Available
Chemspider ID76718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85053
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available