2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-(1,3-benzothiazol-2-ylthio)-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-(1,3-benzothiazol-2-ylthio)propanoylamino]phenyl]cinchoninic acid Formula: C26H19N3O3S2 MolecularWeight: 485.57736

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4=NC5=CC=CC=C5S4

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C26H19N3O3S2/c1-15(33-26-29-21-8-4-5-9-23(21)34-26)24(30)27-17-12-10-16(11-13-17)22-14-19(25(31)32)18-6-2-3-7-20(18)28-22/h2-15H,1H3,(H,27,30)(H,31,32)