IMPPAT Phytochemical information: 
2,4,5-Trimethylthiazole

2,4,5-Trimethylthiazole
Summary

SMILES: Cc1sc(c(n1)C)C
InChI: InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
InChIKey: BAMPVSWRQZNDQC-UHFFFAOYSA-N
DeepSMILES: Ccsccn5)C))C
Scaffold Graph/Node/Bond level: c1cscn1
Scaffold Graph/Node level: C1CSCN1
Scaffold Graph level: C1CCCC1
Functional groups: csc; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Azoles
ClassyFire Subclass: Thiazoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Serine alkaloids
NP Classifier Class: Thiazole alkaloids
Synonymous chemical names:
2,4,5-trimethyl-thiazole
External chemical identifiers:
CID:CID_61653; ChEBI:CHEBI:78738; ZINC:ZINC000000407028; FDASRS:6393273PE0; SureChEMBL:SCHEMBL77218; MolPort-003-927-998
Chemical structure download


2,4,5-Trimethylthiazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 127.21
Log P RDKit 2.07
Topological polar surface area (Å2) RDKit 12.89
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2,4,5-Trimethylthiazole
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.519591


2,4,5-Trimethylthiazole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.55
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No