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

Systemtic Name: 7-[4-(1-adamantylcarbonylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-[4-(adamantane-1-carbonylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid CAS Name: 7-[4-[[[1-adamantyl(oxo)methyl]amino]-sulfanylidenemethyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-[4-(adamantane-1-carbonylcarbamothioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid Traditional Name: 7-[4-(adamantane-1-carbonylthiocarbamoyl)piperazino]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylic acid Formula: C28H33FN4O4S MolecularWeight: 540.649423

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C45CC6CC(C4)CC(C6)C5)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C45CC6CC(C4)CC(C6)C5)F)C(=O)O

InChI

InChI=1S/C28H33FN4O4S/c1-2-31-15-20(25(35)36)24(34)19-10-21(29)23(11-22(19)31)32-3-5-33(6-4-32)27(38)30-26(37)28-12-16-7-17(13-28)9-18(8-16)14-28/h10-11,15-18H,2-9,12-14H2,1H3,(H,35,36)(H,30,37,38)