3-chloro-5-(2-chlorophenyl)-N-methyl-1,2-thiazole-4-carboxamide

• ChemBase ID: 83239
• Molecular Formular: C11H8Cl2N2OS
• Molecular Mass: 287.16502
• Monoisotopic Mass: 285.97343925
• SMILES: s1c(c(c(n1)Cl)C(=O)NC)c1c(cccc1)Cl
• Canonical SMILES: CNC(=O)c1c(Cl)nsc1c1ccccc1Cl
• InChI: InChI=1S/C11H8Cl2N2OS/c1-14-11(16)8-9(17-15-10(8)13)6-4-2-3-5-7(6)12/h2-5H,1H3,(H,14,16)
• InChIKey: SGWIZWKLNWANSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(2-chlorophenyl)-N-methyl-1,2-thiazole-4-carboxamide
• IUPAC Traditional name: 3-chloro-5-(2-chlorophenyl)-N-methyl-1,2-thiazole-4-carboxamide
• Synonyms: N4-methyl-3-chloro-5-(2-chlorophenyl)isothiazole-4-carboxamide

Database IDs

• MDL Number: MFCD00113190
• PubChem SID: 162070358
• PubChem CID: 2779919

CALCULATED PROPERTIES

• Acid pKa: 12.815903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.089373
• LogD (pH = 7.4): 3.0893722
• Log P: 3.0893736
• Molar Refractivity: 71.5653 cm^3
• Polarizability: 27.642609 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true