7-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 7-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid CAS Name: 7-[4-[(4-ethoxyanilino)-sulfanylidenemethyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid Traditional Name: 1-ethyl-6-fluoro-4-keto-7-[4-(p-phenetylthiocarbamoyl)piperazino]quinoline-3-carboxylic acid Formula: C25H27FN4O4S MolecularWeight: 498.569683

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC4=CC=C(C=C4)OCC)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC4=CC=C(C=C4)OCC)F)C(=O)O

InChI

InChI=1S/C25H27FN4O4S/c1-3-28-15-19(24(32)33)23(31)18-13-20(26)22(14-21(18)28)29-9-11-30(12-10-29)25(35)27-16-5-7-17(8-6-16)34-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,27,35)(H,32,33)