16745796 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 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 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 18 18 18 19 20 20 22 23 23 24 25 25 27 27 28 28 29 29 30 30 31 21 22 26 26 26 17 10 17 36 11 21 21 25 42 11 13 14 15 16 22 17 19 20 15 32 16 33 34 35 19 23 26 37 24 38 39 24 40 41 27 28 29 43 30 44 31 45 31 46 47 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 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 4.8903 11.6691 12.6691 10.6691 9.071 9.9371 6.3684 4.9836 7.339 9.071 6.473 10.8031 7.339 8.205 8.205 9.071 9.9371 11.6691 10.8031 11.6691 5.3903 5.5594 12.5352 12.5352 3.989 11.6691 3.4013 3.5823 2.4067 2.5878 2 6.8021 8.205 8.205 9.608 10.474 10.2662 11.6691 5.4305 13.0721 13.0721 5.348 3.6534 3.9467 2.0423 2.3356 1.3834 -2.2171 5.1193 4.1193 4.1193 1.6193 0.1193 -2.8752 -3.9967 -1.3807 -0.3807 -1.8807 1.6193 -0.3807 -1.8807 0.1193 -1.3807 1.1193 3.1193 2.6193 1.1193 -3.0831 -1.474 2.6193 1.6193 -4.1012 4.1193 -3.2922 -5.0148 -3.3967 -5.1193 -4.3103 -0.0707 -2.5007 0.7393 -1.6907 -0.1907 2.9293 0.4993 -0.8675 2.9293 1.3093 -4.4983 -2.7258 -5.5164 -2.8951 -5.6857 -4.3751 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 10 10 11 12 12 13 14 18 18 20 23 25 25 27 28 29 30 21 22 11 21 13 14 15 16 22 19 20 15 16 19 23 24 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 591 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 00000371E07B21804000000000000000000000000001600000003060C000000000000001D400001F04100000000C0885DE10B1D192C81008AC032572740082F0A9650A390988353064D88820B2E09D91842108689402C8C9A71888C08E08000200000000001000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-anilinothiazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-anilino-4-thiazolyl)phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(2-anilino-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-[4-(2-anilino-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-[4-(2-phenylazanyl-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-[4-(2-anilinothiazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H16F3N3OS/c24-23(25,26)17-6-4-5-16(13-17)21(30)27-19-11-9-15(10-12-19)20-14-31-22(29-20)28-18-7-2-1-3-8-18/h1-14H,(H,27,30)(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PHEZHENVASWZKN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.09661780 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H16F3N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F 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 2021.10.14 439.09661780 31 0 0 0 0 0 0 0 1 -1