17583831 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 16 16 9 9 9 8 8 7 7 7 7 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 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 16 16 16 17 17 17 20 20 20 21 21 21 22 22 23 23 24 24 25 25 27 27 28 13 18 18 26 26 26 15 19 14 15 16 12 17 18 12 14 19 22 39 13 15 20 19 29 30 21 31 32 33 34 35 36 37 38 23 24 25 26 27 40 28 41 28 42 43 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 10.0084 11.592 2 3 4 8.1962 5.5981 7.3301 10.0084 8.1962 4.732 9.0622 9.0622 7.3301 8.1962 6.4641 10.3191 10.592 5.5981 6.4641 11.2976 3.866 3 3.866 2.134 3 3 2.134 6.8626 6.0656 9.7052 10.2985 6.1541 5.9272 6.7741 11.1697 11.9042 11.4254 4.732 4.403 1.597 3 1.597 0.2855 -0.5193 1.4807 2.4807 1.4807 1.4807 -1.0193 -0.0193 -1.324 -1.5193 0.4807 -1.0193 -0.0193 -1.0193 0.4807 0.4807 -2.2745 -0.5193 -0.0193 -1.5193 -2.4807 -0.0193 0.4807 -1.0193 -0.0193 1.4807 -1.5193 -1.0193 0.9557 0.9557 -2.3619 -2.8942 -0.9823 -1.8293 -2.0562 -3.0874 -2.6086 -1.8741 1.1007 -1.3293 0.2907 -2.1393 -1.3293 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 9 10 10 12 13 22 22 23 24 25 27 13 18 14 15 12 18 12 14 13 15 23 24 25 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB180600000000000000000000000000100000000304000000000000040010000001F04100000000C08C1D81433C083C00008AC02277274008200016102180988009864C8886022C099B1942008609602C8C8471080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-5-methyl-7-oxo-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-6-thiazolo[4,5-d]pyrimidinyl)-N-[2-(trifluoromethyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-<I>N</I>-[2-(trifluoromethyl)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-5-methyl-7-oxidanylidene-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-7-keto-5-methyl-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15F3N4O2S2/c1-3-23-14-13(28-16(23)27)15(26)24(9(2)21-14)8-12(25)22-11-7-5-4-6-10(11)17(18,19)20/h4-7H,3,8H2,1-2H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GNBQOIAIAWKCMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.05885257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15F3N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C(=O)N(C(=N2)C)CC(=O)NC3=CC=CC=C3C(F)(F)F)SC1=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C(=O)N(C(=N2)C)CC(=O)NC3=CC=CC=C3C(F)(F)F)SC1=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.05885257 28 0 0 0 0 0 0 0 1 -1