Np mrd loader

Record Information
Version2.0
Created at2024-09-11 00:01:38 UTC
Updated at2024-09-11 00:01:39 UTC
NP-MRD IDNP0335131
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-Dimethyl-4-propylthiazole
Description2,5-Dimethyl-4-propylthiazole 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. 2,5-Dimethyl-4-propylthiazole is a strong basic compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H13NS
Average Mass155.2610 Da
Monoisotopic Mass155.07687 Da
IUPAC Name2,5-dimethyl-4-propyl-1,3-thiazole
Traditional Name2,5-dimethyl-4-propyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCCC1=C(C)SC(C)=N1
InChI Identifier
InChI=1S/C8H13NS/c1-4-5-8-6(2)10-7(3)9-8/h4-5H2,1-3H3
InChI KeyVIWROTZGLFXXMS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.39ALOGPS
logP2.68ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.58 m³·mol⁻¹ChemAxon
Polarizability18.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040072
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019759
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57994012
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available