16745787 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 17 16 9 9 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 18 18 18 19 20 22 22 23 24 24 25 26 26 28 28 29 29 30 30 31 31 32 21 23 27 27 27 17 11 17 35 13 21 21 26 43 12 13 15 12 16 33 23 17 20 22 19 34 19 36 20 24 27 37 38 25 39 40 25 41 42 28 29 30 44 31 45 32 46 32 47 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 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 2.3269 2.366 6.3301 7.3301 5.3301 3.732 4.5981 3.675 3.9538 2.866 3.732 3.732 2.866 5.4641 2 2.866 4.5981 6.3301 2 5.4641 3.366 6.3301 2.057 7.1962 7.1962 3.5471 6.3301 2.5526 4.1349 2.1458 3.7281 2.7336 4.269 1.4631 5.135 2.866 1.4631 4.9272 6.3301 1.4674 7.7331 7.7331 4.5704 2.1881 4.7515 1.5292 4.0926 -7.001 -2.5378 7.001 6.001 6.001 3.501 2.001 -1.5868 -3.3468 0.001 1.501 0.501 -0.999 3.501 0.501 2.001 3.001 5.001 1.501 4.501 -2.5378 3.001 -1.5868 4.501 3.501 -4.2604 6.001 -4.3649 -5.0694 -5.2785 -5.983 -6.0875 0.191 0.191 1.691 2.621 1.811 4.811 2.381 -1.3952 4.811 3.191 -3.282 -3.8633 -5.0046 -5.3433 -6.4845 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 10 10 11 11 13 14 14 15 16 18 18 22 24 26 26 28 29 30 31 21 23 13 21 12 15 12 16 23 20 22 19 19 20 24 25 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B21804400000000000000000000000001600000003060C000000000000001D400001F06100000000C0A85DE30B1D192C81008AC032572740082F0A9650F390988353066D88820B2E19F91842108689402C8C9A71888C08E00004240000000000000848000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(4-chloroanilino)thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(4-chloroanilino)-4-thiazolyl]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-[(4-chlorophenyl)amino]-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(4-chloroanilino)thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H15ClF3N3OS/c24-17-7-9-18(10-8-17)29-22-30-20(13-32-22)14-3-2-6-19(12-14)28-21(31)15-4-1-5-16(11-15)23(25,26)27/h1-13H,(H,28,31)(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UUHURNAMUZNCIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.0576455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H15ClF3N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)NC4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)NC4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.0576455 32 0 0 0 0 0 0 0 1 -1