1-cyclopropyl-6-fluoranyl-8-methoxy-7-[(3S)-3-methyl-4-[(phenylmethyl)carbamothioyl]piperazin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 1-cyclopropyl-6-fluoranyl-8-methoxy-7-[(3S)-3-methyl-4-[(phenylmethyl)carbamothioyl]piperazin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-[(3S)-4-(benzylcarbamothioyl)-3-methyl-piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid CAS Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methyl-4-[[(phenylmethyl)amino]-sulfanylidenemethyl]-1-piperazinyl]-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-[(3S)-4-(benzylcarbamothioyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid Traditional Name: 7-[(3S)-4-(benzylthiocarbamoyl)-3-methyl-piperazino]-1-cyclopropyl-6-fluoro-4-keto-8-methoxy-quinoline-3-carboxylic acid Formula: C27H29FN4O4S MolecularWeight: 524.606963

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=S)NCC2=CC=CC=C2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)C5CC5)F

Isomeric SMILES

C[C@H]1CN(CCN1C(=S)NCC2=CC=CC=C2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C27H29FN4O4S/c1-16-14-30(10-11-31(16)27(37)29-13-17-6-4-3-5-7-17)23-21(28)12-19-22(25(23)36-2)32(18-8-9-18)15-20(24(19)33)26(34)35/h3-7,12,15-16,18H,8-11,13-14H2,1-2H3,(H,29,37)(H,34,35)/t16-/m0/s1