1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 5977
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: n1c(Nc2ccccc2)sc(c1C)C(=O)C
• Canonical SMILES: CC(=O)c1sc(nc1C)Nc1ccccc1
• InChI: InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)
• InChIKey: UIIUOFPGDKBCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone
• Synonyms: 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE; 5-Acetyl-4-methyl-2-(phenylamino)-1,3-thiazole 98%

Database IDs

• MDL Number: MFCD00129318
• PubChem SID: 160969402; 99444830
• PubChem CID: 735838

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.650544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5775933
• LogD (pH = 7.4): 2.5776682
• Log P: 2.5776715
• Molar Refractivity: 64.0043 cm^3
• Polarizability: 24.344378 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.16
• LOG S: -3.8
• Solubility (Water): 3.69e-02 g/l

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

DrugBank - DB08359

Drug information: experimental