7-[4-(1,3-benzodioxol-5-ylcarbonylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 7-[4-(1,3-benzodioxol-5-ylcarbonylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-[4-(1,3-benzodioxole-5-carbonylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid CAS Name: 7-[4-[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-sulfanylidenemethyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-[4-(1,3-benzodioxole-5-carbonylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid Traditional Name: 1-ethyl-6-fluoro-4-keto-7-[4-(piperonyloylthiocarbamoyl)piperazino]quinoline-3-carboxylic acid Formula: C25H23FN4O6S MolecularWeight: 526.536723

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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=CC5=C(C=C4)OCO5)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C4=CC5=C(C=C4)OCO5)F)C(=O)O

InChI

InChI=1S/C25H23FN4O6S/c1-2-28-12-16(24(33)34)22(31)15-10-17(26)19(11-18(15)28)29-5-7-30(8-6-29)25(37)27-23(32)14-3-4-20-21(9-14)36-13-35-20/h3-4,9-12H,2,5-8,13H2,1H3,(H,33,34)(H,27,32,37)