2-[4-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-(4,5-dihydrothiazol-2-ylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-(4,5-dihydrothiazol-2-ylthio)-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-(2-thiazolin-2-ylthio)propanoylamino]phenyl]cinchoninic acid Formula: C22H19N3O3S2 MolecularWeight: 437.53456

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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=NCCS4

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4=NCCS4

InChI

InChI=1S/C22H19N3O3S2/c1-13(30-22-23-10-11-29-22)20(26)24-15-8-6-14(7-9-15)19-12-17(21(27)28)16-4-2-3-5-18(16)25-19/h2-9,12-13H,10-11H2,1H3,(H,24,26)(H,27,28)