4-methyl-2-phenyl-N-{[(trichloroethenyl)carbamoyl]amino}-1,3-thiazole-5-carboxamide

• ChemBase ID: 86124
• Molecular Formular: C14H11Cl3N4O2S
• Molecular Mass: 405.68674
• Monoisotopic Mass: 403.96682965
• SMILES: s1c(c(nc1c1ccccc1)C)C(=O)NNC(=O)NC(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(c1sc(nc1C)c1ccccc1)NNC(=O)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H11Cl3N4O2S/c1-7-9(24-13(18-7)8-5-3-2-4-6-8)12(22)20-21-14(23)19-11(17)10(15)16/h2-6H,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: UPBDVJVPKOFTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-N-{[(trichloroethenyl)carbamoyl]amino}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-2-phenyl-N-[(trichloroethenylcarbamoyl)amino]-1,3-thiazole-5-carboxamide
• Synonyms: N1-(1,2,2-trichlorovinyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbonyl]hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00173995
• PubChem SID: 162073240
• PubChem CID: 2797681

CALCULATED PROPERTIES

• Acid pKa: 6.2477484
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0796847
• LogD (pH = 7.4): 2.3787162
• Log P: 3.1423538
• Molar Refractivity: 125.2033 cm^3
• Polarizability: 36.371883 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true