44143832 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 21 23 23 24 24 25 26 27 28 28 29 29 29 30 32 32 32 25 6 7 12 13 31 31 31 27 30 16 22 22 24 29 14 17 15 21 16 19 16 23 18 33 20 22 20 34 35 25 36 26 37 27 28 26 38 31 30 39 40 41 42 32 43 44 45 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 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 2 5.5301 12.8964 12.1308 10.9417 6.0301 5.0301 12.3737 5.5301 9.0564 9.9282 6.3961 4.6641 6.3961 4.6641 5.5301 7.2901 8.1962 7.2901 8.1962 3.7702 9.0602 3.7702 10.7923 2.8641 2.8641 11.7074 10.893 9.932 11.8703 11.9191 12.2735 7.2829 7.2829 8.7319 3.7773 3.7773 2.3284 10.4306 9.3121 9.9344 10.552 12.8409 12.5235 11.7062 0.4479 0.4237 -0.7143 -1.9033 -1.1377 1.2898 1.2898 0.7971 -2.5763 1.4479 -0.0488 -0.0763 -0.0763 -1.0763 -1.0763 -1.5763 0.4584 -0.0554 -1.6109 -1.0971 0.4584 0.4479 -1.6109 0.4546 -0.0554 -1.0971 0.0513 1.4495 -1.0488 1.6612 -0.926 2.5763 1.0784 -2.2309 -1.4091 1.0784 -2.2309 -1.4091 1.8626 -1.0512 -1.6688 -1.0464 2.3263 3.1436 2.8263 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 21 23 24 24 25 28 27 30 14 17 15 21 19 23 18 20 20 25 26 27 28 26 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 876 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A398044000000000000000000000000012000000034608000000000000091D000001F06000000000C0E81D83432C58300044A8802A5525070C20800252F100888198F6EC80E263AE5B7BB8739A8E6C619F8E9C79888C08E44000080100400008800010020080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-N-methyl-N-[5-methyl-2-(trifluoromethyl)-3-furyl]-9,10,10-trioxo-thioxanthene-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-N-methyl-N-[5-methyl-2-(trifluoromethyl)-3-furanyl]-9,10,10-trioxo-3-thioxanthenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-<I>N</I>-methyl-<I>N</I>-[5-methyl-2-(trifluoromethyl)furan-3-yl]-9,10,10-trioxothioxanthene-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-N-methyl-N-[5-methyl-2-(trifluoromethyl)furan-3-yl]-9,10,10-trioxothioxanthene-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloranyl-N-methyl-N-[5-methyl-2-(trifluoromethyl)furan-3-yl]-9,10,10-tris(oxidanylidene)thioxanthene-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-9,10,10-triketo-N-methyl-N-[5-methyl-2-(trifluoromethyl)-3-furyl]thioxanthene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H13ClF3NO5S/c1-10-7-15(19(31-10)21(23,24)25)26(2)20(28)11-3-5-13-16(8-11)32(29,30)17-9-12(22)4-6-14(17)18(13)27/h3-9H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QWUFNFUNRMOJPG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.0155059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H13ClF3NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(O1)C(F)(F)F)N(C)C(=O)C2=CC3=C(C=C2)C(=O)C4=C(S3(=O)=O)C=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(O1)C(F)(F)F)N(C)C(=O)C2=CC3=C(C=C2)C(=O)C4=C(S3(=O)=O)C=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.0155059 32 0 0 0 0 0 0 0 1 -1