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

Systemtic Name: 1-ethyl-6-fluoranyl-4-oxidanylidene-7-[4-(pyridin-3-ylcarbonylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylic acid Openeye Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(pyridine-3-carbonylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylic acid CAS Name: 1-ethyl-6-fluoro-4-oxo-7-[4-[[[oxo(3-pyridinyl)methyl]amino]-sulfanylidenemethyl]-1-piperazinyl]-3-quinolinecarboxylic acid IUPAC Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(pyridine-3-carbonylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylic acid Traditional Name: 1-ethyl-6-fluoro-4-keto-7-[4-(nicotinoylthiocarbamoyl)piperazino]quinoline-3-carboxylic acid Formula: C23H22FN5O4S MolecularWeight: 483.515283

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C4=CN=CC=C4)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C4=CN=CC=C4)F)C(=O)O

InChI

InChI=1S/C23H22FN5O4S/c1-2-27-13-16(22(32)33)20(30)15-10-17(24)19(11-18(15)27)28-6-8-29(9-7-28)23(34)26-21(31)14-4-3-5-25-12-14/h3-5,10-13H,2,6-9H2,1H3,(H,32,33)(H,26,31,34)