2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenyl-ethanoyl]amino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenyl-ethanoyl]amino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenyl-acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-(1,3-benzoxazol-2-ylthio)-1-oxo-2-phenylethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-(1,3-benzoxazol-2-ylthio)-2-phenyl-acetyl]amino]phenyl]cinchoninic acid Formula: C31H21N3O4S MolecularWeight: 531.58114

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)SC5=NC6=CC=CC=C6O5

Isomeric SMILES

C1=CC=C(C=C1)C(C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)SC5=NC6=CC=CC=C6O5

InChI

InChI=1S/C31H21N3O4S/c35-29(28(20-8-2-1-3-9-20)39-31-34-25-12-6-7-13-27(25)38-31)32-21-16-14-19(15-17-21)26-18-23(30(36)37)22-10-4-5-11-24(22)33-26/h1-18,28H,(H,32,35)(H,36,37)