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

• ChemBase ID: 83233
• Molecular Formular: C16H9Cl2N3O3S
• Molecular Mass: 394.23196
• Monoisotopic Mass: 392.97416752
• SMILES: s1c(c(C(=O)Nc2ccc(cc2)[N+](=O)[O-])c(n1)Cl)c1c(cccc1)Cl
• Canonical SMILES: O=C(c1c(Cl)nsc1c1ccccc1Cl)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H9Cl2N3O3S/c17-12-4-2-1-3-11(12)14-13(15(18)20-25-14)16(22)19-9-5-7-10(8-6-9)21(23)24/h1-8H,(H,19,22)
• InChIKey: NCLZFMFNWIXYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566610
• PubChem SID: 162070352
• PubChem CID: 2779908

CALCULATED PROPERTIES

• Acid pKa: 9.058192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0468116
• LogD (pH = 7.4): 5.037964
• Log P: 5.046926
• Molar Refractivity: 100.4484 cm^3
• Polarizability: 37.477043 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false