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

Systemtic Name: 7-[4-(1-adamantylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-[4-(1-adamantylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid CAS Name: 7-[4-[(1-adamantylamino)-sulfanylidenemethyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-[4-(1-adamantylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid Traditional Name: 7-[4-(1-adamantylthiocarbamoyl)piperazino]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylic acid Formula: C27H33FN4O3S MolecularWeight: 512.639323

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC45CC6CC(C4)CC(C6)C5)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC45CC6CC(C4)CC(C6)C5)F)C(=O)O

InChI

InChI=1S/C27H33FN4O3S/c1-2-30-15-20(25(34)35)24(33)19-10-21(28)23(11-22(19)30)31-3-5-32(6-4-31)26(36)29-27-12-16-7-17(13-27)9-18(8-16)14-27/h10-11,15-18H,2-9,12-14H2,1H3,(H,29,36)(H,34,35)