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

• ChemBase ID: 83960
• Molecular Formular: C21H17N3O4S
• Molecular Mass: 407.44238
• Monoisotopic Mass: 407.09397704
• SMILES: [n+]1(ccccc1)/C(=C(\Nc1cccc(c1)OC)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1)N/C(=C(/C(=O)c1ccc(cc1)[N+](=O)[O-])\[n+]1ccccc1)/[S-]
• InChI: InChI=1S/C21H17N3O4S/c1-28-18-7-5-6-16(14-18)22-21(29)19(23-12-3-2-4-13-23)20(25)15-8-10-17(11-9-15)24(26)27/h2-14H,1H3,(H-,22,25,29)
• InChIKey: GIFJVYIVEXRHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180343
• PubChem SID: 162071076
• PubChem CID: 5480488

CALCULATED PROPERTIES

• Acid pKa: 5.2117996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42500755
• LogD (pH = 7.4): -1.1215093
• Log P: -0.013190085
• Molar Refractivity: 126.7749 cm^3
• Polarizability: 43.115746 Å^3
• Polar Surface Area: 88.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true