IMPPAT Phytochemical information: 
2-Acetyl-4-methylthiazole

2-Acetyl-4-methylthiazole
Summary

SMILES: Cc1csc(n1)C(=O)C
InChI: InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3
InChIKey: QPUIPSFYQGKAFL-UHFFFAOYSA-N
DeepSMILES: Cccscn5)C=O)C
Scaffold Graph/Node/Bond level: c1cscn1
Scaffold Graph/Node level: C1CSCN1
Scaffold Graph level: C1CCCC1
Functional groups: csc; cnc; cC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Alkaloids|Amino acids and Peptides
Synonymous chemical names:
2-acetyl-4-methylthiazole
External chemical identifiers:
CID:CID_5324797; ZINC:ZINC000025723359; SureChEMBL:SCHEMBL929092; MolPort-003-938-381
Chemical structure download


2-Acetyl-4-methylthiazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 141.2
Log P RDKit 1.65
Topological polar surface area (Å2) RDKit 29.96
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 3
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 4
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.33
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


2-Acetyl-4-methylthiazole
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 0.556507


2-Acetyl-4-methylthiazole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.19
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