1-ethyl-6-fluoranyl-7-[4-[(2-methylphenyl)carbonylcarbamothioyl]piperazin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 1-ethyl-6-fluoranyl-7-[4-[(2-methylphenyl)carbonylcarbamothioyl]piperazin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 1-ethyl-6-fluoro-7-[4-[(2-methylbenzoyl)carbamothioyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid CAS Name: 1-ethyl-6-fluoro-7-[4-[[[(2-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-1-piperazinyl]-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 1-ethyl-6-fluoro-7-[4-[(2-methylbenzoyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid Traditional Name: 1-ethyl-6-fluoro-4-keto-7-[4-(o-toluoylthiocarbamoyl)piperazino]quinoline-3-carboxylic acid Formula: C25H25FN4O4S MolecularWeight: 496.553803

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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=CC=CC=C4C)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C4=CC=CC=C4C)F)C(=O)O

InChI

InChI=1S/C25H25FN4O4S/c1-3-28-14-18(24(33)34)22(31)17-12-19(26)21(13-20(17)28)29-8-10-30(11-9-29)25(35)27-23(32)16-7-5-4-6-15(16)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,33,34)(H,27,32,35)