2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]ethenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]ethenyl]quinoline-4-carboxylic acid Openeye Name: 2-[(E)-2-[3-nitro-4-(p-tolylsulfanyl)phenyl]vinyl]quinoline-4-carboxylic acid CAS Name: 2-[(E)-2-[4-[(4-methylphenyl)thio]-3-nitrophenyl]ethenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid Traditional Name: 2-[(E)-2-[3-nitro-4-(p-tolylthio)phenyl]vinyl]cinchoninic acid Formula: C25H18N2O4S MolecularWeight: 442.48642

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C=CC3=NC4=CC=CC=C4C(=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)/C=C/C3=NC4=CC=CC=C4C(=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C25H18N2O4S/c1-16-6-11-19(12-7-16)32-24-13-9-17(14-23(24)27(30)31)8-10-18-15-21(25(28)29)20-4-2-3-5-22(20)26-18/h2-15H,1H3,(H,28,29)/b10-8+