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

• ChemBase ID: 83963
• Molecular Formular: C23H20ClN3O3S
• Molecular Mass: 453.9412
• Monoisotopic Mass: 453.0913902
• SMILES: [n+]1(ccc(cc1)C(C)C)/C(=C(\Nc1cccc(c1)Cl)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Clc1cccc(c1)N/C(=C(/C(=O)c1ccc(cc1)[N+](=O)[O-])\[n+]1ccc(cc1)C(C)C)/[S-]
• InChI: InChI=1S/C23H20ClN3O3S/c1-15(2)16-10-12-26(13-11-16)21(23(31)25-19-5-3-4-18(24)14-19)22(28)17-6-8-20(9-7-17)27(29)30/h3-15H,1-2H3,(H-,25,28,31)
• InChIKey: UFHIAZBWSFAVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180347
• PubChem SID: 162071079
• PubChem CID: 5709391

CALCULATED PROPERTIES

• Acid pKa: 5.2120333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5818433
• LogD (pH = 7.4): 0.8852337
• Log P: 1.993535
• Molar Refractivity: 139.3073 cm^3
• Polarizability: 47.90597 Å^3
• Polar Surface Area: 78.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true