IMPPAT Phytochemical information: 
4-Methyl-5-vinylthiazole

4-Methyl-5-vinylthiazole
Summary

SMILES: Cc1ncsc1C=C
InChI: InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3
InChIKey: QUAMMXIRDIIGDJ-UHFFFAOYSA-N
DeepSMILES: Ccncsc5C=C
Scaffold Graph/Node/Bond level: c1cscn1
Scaffold Graph/Node level: C1CSCN1
Scaffold Graph level: C1CCCC1
Functional groups: cnc; csc; cC=C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Azoles
ClassyFire Subclass: Thiazoles
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
4-methyl-5-vinylthiazole
External chemical identifiers:
CID:CID_15654; ZINC:ZINC000000407074; FDASRS:1G77935P78; SureChEMBL:SCHEMBL347422; MolPort-001-793-007
Chemical structure download


4-Methyl-5-vinylthiazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 125.2
Log P RDKit 2.09
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 5
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.17
Number of rotatable bonds RDKit 1
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


4-Methyl-5-vinylthiazole
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.56


4-Methyl-5-vinylthiazole
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 -5.53
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