1-{4-[(4-chlorophenyl)amino]-1-[3-(methylsulfanyl)phenyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride

• ChemBase ID: 83926
• Molecular Formular: C23H19Cl2N3O2S
• Molecular Mass: 472.38686
• Monoisotopic Mass: 471.05750322
• SMILES: N1(c2cc(ccc2)SC)C(=O)C(=C(C1=O)[n+]1ccc(cc1)C)Nc1ccc(cc1)Cl.[Cl-]
• Canonical SMILES: CSc1cccc(c1)N1C(=O)C(=C(C1=O)Nc1ccc(cc1)Cl)[n+]1ccc(cc1)C.[Cl-]
• InChI: InChI=1S/C23H18ClN3O2S.ClH/c1-15-10-12-26(13-11-15)21-20(25-17-8-6-16(24)7-9-17)22(28)27(23(21)29)18-4-3-5-19(14-18)30-2;/h3-14H,1-2H3;1H
• InChIKey: WOEGKUUNAZERQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)amino]-1-[3-(methylsulfanyl)phenyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)amino]-1-[3-(methylsulfanyl)phenyl]-2,5-dioxopyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride
• Synonyms: 1-{4-(4-chloroanilino)-1-[3-(methylthio)phenyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methylpyridinium chloride

Database IDs

• MDL Number: MFCD01935575
• PubChem SID: 162071042
• PubChem CID: 2781131

CALCULATED PROPERTIES

• Acid pKa: 9.261906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18881288
• LogD (pH = 7.4): 0.18325356
• Log P: 0.18888432
• Molar Refractivity: 124.3511 cm^3
• Polarizability: 46.229576 Å^3
• Polar Surface Area: 53.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true