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

• ChemBase ID: 83964
• Molecular Formular: C24H23N3O4S
• Molecular Mass: 449.52212
• Monoisotopic Mass: 449.14092723
• SMILES: [n+]1(ccc(cc1)C(C)C)/C(=C(\Nc1ccc(cc1)OC)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)N/C(=C(/C(=O)c1ccc(cc1)[N+](=O)[O-])\[n+]1ccc(cc1)C(C)C)/[S-]
• InChI: InChI=1S/C24H23N3O4S/c1-16(2)17-12-14-26(15-13-17)22(23(28)18-4-8-20(9-5-18)27(29)30)24(32)25-19-6-10-21(31-3)11-7-19/h4-16H,1-3H3,(H-,25,28,32)
• InChIKey: LAAJGOAFMAJSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methoxyphenyl)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: [2-(4-isopropylpyridin-1-ium-1-yl)-1-[(4-methoxyphenyl)amino]-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]sulfanide
• Synonyms: 2-(4-isopropylpyridinium-1-yl)-1-(4-methoxyanilino)-3-(4-nitrophenyl)-3-oxoprop-1-ene-1-thiolate

Database IDs

• MDL Number: MFCD00180348
• PubChem SID: 162071080
• PubChem CID: 44118992

CALCULATED PROPERTIES

• Acid pKa: 5.3188963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87576467
• LogD (pH = 7.4): 0.13264263
• Log P: 1.231819
• Molar Refractivity: 140.9657 cm^3
• Polarizability: 48.556717 Å^3
• Polar Surface Area: 88.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true