1960382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 9 9 9 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 21 22 22 23 24 25 25 25 26 26 27 28 28 29 29 29 30 30 32 32 33 33 35 35 36 20 21 34 34 34 24 31 58 31 13 14 17 15 16 20 19 25 26 20 28 50 15 37 38 16 39 40 41 42 43 44 18 21 19 45 22 23 23 24 46 27 29 47 48 27 49 31 30 32 51 52 53 33 34 35 54 36 55 36 56 57 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 5.6077 8.1961 2.9961 2 4 11.7262 14.3243 13.4583 8.1961 6.4679 11.7262 4.7359 8.2 7.3282 7.3359 6.4641 9.0602 9.9663 10.8602 5.6038 9.0602 10.8602 9.9663 11.7262 11.7262 12.5923 12.5923 3.8718 12.5923 3.0038 13.4583 3.8756 2.1398 3 3.0116 2.1436 8.4143 8.8101 7.7248 6.9278 6.9392 7.7362 6.2498 5.8539 9.9734 9.9734 11.1157 11.5142 13.1292 4.7335 12.2823 13.1292 12.9023 4.4138 1.6016 3.014 1.6079 14.8612 -2.5121 2.0462 0.9779 -0.026 -0.0182 3.0221 1.5221 3.0221 -0.0021 -1.0087 0.0221 -1.0154 -1.0021 0.4946 -1.5054 -0.0087 0.5013 -0.0126 0.5221 -1.5121 1.5429 1.5221 2.0567 2.0221 -0.9779 0.5221 1.5221 -1.5188 -1.4779 -1.0221 2.0221 -2.5187 -1.5254 -0.0221 -3.0221 -2.5254 -1.5838 -0.892 0.9711 0.968 -1.9819 -1.9788 0.573 -0.1188 -0.6325 2.6767 -0.8703 -1.5605 0.2121 -0.3954 -2.0149 -1.7879 -0.941 -2.8267 -1.2175 -3.6421 -2.8375 1.8321 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 17 17 18 19 21 22 22 24 26 28 28 30 32 33 35 19 26 18 21 19 22 23 23 24 27 27 30 32 33 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 893 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1C04000000000000000000000000000000000003C6081000000000000814000001F04100800000C0CC1981C33C883C002008C02A4D648008200002502090888010864C888643EC8D5D19461886CB002C8D9E798D9A39E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-[4-[sulfanylidene-[2-(trifluoromethyl)anilino]methyl]-1-piperazinyl]-3-quinolinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoranyl-4-oxidanylidene-7-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-keto-7-[4-[[2-(trifluoromethyl)phenyl]thiocarbamoyl]piperazino]quinoline-3-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H22F4N4O3S/c1-2-30-13-15(22(34)35)21(33)14-11-17(25)20(12-19(14)30)31-7-9-32(10-8-31)23(36)29-18-6-4-3-5-16(18)24(26,27)28/h3-6,11-13H,2,7-10H2,1H3,(H,29,36)(H,34,35) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SSNXJEXBFLDGLH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.13487440 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H22F4N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC4=CC=CC=C4C(F)(F)F)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC4=CC=CC=C4C(F)(F)F)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.13487440 36 0 0 0 0 0 0 0 1 -1