44143837 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 17 16 9 9 9 8 8 8 8 8 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 27 27 28 28 29 29 29 30 30 31 31 32 32 34 35 35 36 36 37 37 38 34 6 7 12 13 39 39 39 16 26 33 39 26 29 46 15 18 14 20 16 17 16 21 23 26 19 40 22 25 24 41 22 42 43 24 44 45 27 28 31 47 32 48 30 49 50 34 35 33 51 33 52 36 37 53 38 54 38 55 56 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 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 14.1988 9.8583 2 2.3713 3.3646 10.3583 9.3583 9.8583 10.7349 3.7359 12.4669 8.9923 10.7243 10.7243 8.9923 9.8583 11.6183 8.0983 7.1923 11.6183 8.0983 7.1923 12.5243 12.5243 6.3282 11.6067 6.332 5.4602 12.4553 13.3155 5.4679 4.5961 4.6 14.1873 13.3039 15.0474 14.1641 15.0359 2.868 8.1055 11.6111 8.1055 6.6565 13.0601 13.0601 13.0074 6.8702 5.4578 12.2365 11.846 5.4703 4.058 12.7635 15.5879 14.157 15.5692 1.2351 -2.3295 -2.8703 -4.2349 -2.499 -3.1955 -3.1955 0.6705 1.1951 -3.8636 1.2151 -1.8295 -1.8295 -0.8295 -0.8295 -0.3295 -0.2948 -2.3641 -1.8503 -2.3641 -0.2948 -0.8087 -0.8087 -1.8503 -2.3536 0.7051 -3.3536 -1.857 2.215 2.725 -3.857 -2.3603 -3.3603 2.2351 3.7249 2.745 4.2349 3.745 -3.367 -2.9841 -2.9841 0.3251 -0.4966 -0.4966 -2.1624 0.9113 -3.6616 -1.237 2.7952 2.1003 -4.477 -2.0524 4.0287 2.4413 4.8549 4.0612 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 15 17 18 19 20 21 23 25 25 27 28 30 30 31 32 34 35 36 37 15 18 14 20 17 21 23 19 22 24 22 24 27 28 31 32 34 35 33 33 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07A39804400000000000000000000000000000000003460C1820000000000915400001F06100000000C06C1D834300782C0040A8802A1521070C20800242D100888990E0EC80C2632A5B71B84312864C611A8A9879DC8F08EE000008000150000C0000100002A0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]-1-thioxanthenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-chlorophenyl)methyl]-9,10,10-tris(oxidanylidene)-6-[4-(trifluoromethyloxy)phenyl]thioxanthene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-chlorobenzyl)-9,10,10-triketo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H17ClF3NO5S/c29-22-6-2-1-4-18(22)15-33-27(35)21-5-3-7-23-25(21)26(34)20-13-10-17(14-24(20)39(23,36)37)16-8-11-19(12-9-16)38-28(30,31)32/h1-14H,15H2,(H,33,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DJDOURNTDXYZQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 571.0468060 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H17ClF3NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 572.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)CNC(=O)C2=C3C(=CC=C2)S(=O)(=O)C4=C(C3=O)C=CC(=C4)C5=CC=C(C=C5)OC(F)(F)F)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)CNC(=O)C2=C3C(=CC=C2)S(=O)(=O)C4=C(C3=O)C=CC(=C4)C5=CC=C(C=C5)OC(F)(F)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 571.0468060 39 0 0 0 0 0 0 0 1 -1