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

Systemtic Name: 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-(1,3-benzoxazol-2-ylthio)-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-(1,3-benzoxazol-2-ylthio)acetyl]amino]phenyl]cinchoninic acid Formula: C25H17N3O4S MolecularWeight: 455.48518

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)NC(=O)CSC4=NC5=CC=CC=C5O4)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)NC(=O)CSC4=NC5=CC=CC=C5O4)C(=O)O

InChI

InChI=1S/C25H17N3O4S/c29-23(14-33-25-28-20-7-3-4-8-22(20)32-25)26-16-11-9-15(10-12-16)21-13-18(24(30)31)17-5-1-2-6-19(17)27-21/h1-13H,14H2,(H,26,29)(H,30,31)