{1-[(2-chlorophenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(pyridin-1-ium-1-yl)prop-1-en-1-yl}sulfanide

• ChemBase ID: 83957
• Molecular Formular: C20H14ClN3O3S
• Molecular Mass: 411.86146
• Monoisotopic Mass: 411.04444
• SMILES: [n+]1(ccccc1)/C(=C(\Nc1ccccc1Cl)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [S-]/C(=C(\C(=O)c1ccc(cc1)[N+](=O)[O-])/[n+]1ccccc1)/Nc1ccccc1Cl
• InChI: InChI=1S/C20H14ClN3O3S/c21-16-6-2-3-7-17(16)22-20(28)18(23-12-4-1-5-13-23)19(25)14-8-10-15(11-9-14)24(26)27/h1-13H,(H-,22,25,28)
• InChIKey: HJMWXTBATZVXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-chlorophenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(pyridin-1-ium-1-yl)prop-1-en-1-yl}sulfanide
• IUPAC Traditional name: {1-[(2-chlorophenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(pyridin-1-ium-1-yl)prop-1-en-1-yl}sulfanide
• Synonyms: 1-(2-chloroanilino)-3-(4-nitrophenyl)-3-oxo-2-pyridinium-1-ylprop-1-ene-1-thiolate

Database IDs

• MDL Number: MFCD00180342
• PubChem SID: 162071073
• PubChem CID: 44118990

CALCULATED PROPERTIES

• Acid pKa: 5.0865574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26756147
• LogD (pH = 7.4): -0.3681892
• Log P: 0.74852586
• Molar Refractivity: 125.1165 cm^3
• Polarizability: 42.47233 Å^3
• Polar Surface Area: 78.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true