53092413 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 16 9 8 8 8 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 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 15 16 16 17 18 19 19 19 20 21 21 22 23 23 23 24 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 11 18 32 12 13 15 26 27 25 11 15 16 10 11 14 25 40 12 17 33 34 14 21 20 17 18 35 36 23 20 22 24 37 22 38 39 41 42 43 44 45 46 26 47 48 28 29 30 49 31 50 32 51 32 52 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 48 49 50 51 52 9.8744 9.7942 5.4641 8.0622 6.3301 4.5981 8.9282 8.0622 5.4641 7.1962 8.9282 6.3301 4.5981 4.5981 8.0622 9.8744 7.1962 10.458 2.866 3.732 3.732 2.866 11.458 2 5.4641 6.3301 7.1962 7.1962 8.0622 8.0622 8.9282 8.9282 5.9316 6.7287 10.067 6.6592 3.732 3.732 2.3291 6.001 11.458 12.078 11.458 1.69 1.4631 2.31 6.9407 6.5422 6.6592 8.0622 8.0622 9.4651 1.6953 -4.5 2 4.5 -2.5 -1.5 3 1.5 -0 2 2 1.5 1.5 0.5 3.5 3.3047 3 2.5 0.5 -0 2 1.5 2.5 -0 -1 -1.5 -3 -4 -2.5 -4.5 -3 -4 1.025 1.025 3.894 3.31 -0.62 2.62 1.81 0.31 1.88 2.5 3.12 0.5369 -0.31 -0.5369 -1.6077 -0.9174 -4.31 -1.88 -5.12 -2.69 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 7 8 8 10 13 13 14 15 16 19 19 21 27 27 28 29 30 31 11 18 11 15 16 10 11 17 14 21 20 17 18 20 22 22 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 822 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3900400000000000000000000000000100000000306080000000000040014000001F04100000000C0CE1D80E33C683C00408A802255674028218016122100988004F6CC80E2622C4B99F873828E4D611D8E94790C0000E20000040000010004000008000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenoxy)-N-[5-methyl-2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenoxy)-N-[5-methyl-2-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenoxy)-<I>N</I>-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenoxy)-N-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluoranylphenoxy)-N-[5-methyl-2-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenoxy)-N-[2-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]-5-methyl-phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20FN3O4S/c1-14-3-8-20(31-12-17-10-22(29)27-11-15(2)32-23(27)25-17)19(9-14)26-21(28)13-30-18-6-4-16(24)5-7-18/h3-11H,12-13H2,1-2H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FKSSRFVSFDHBRQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.11585546 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20FN3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=C(SC3=N2)C)NC(=O)COC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=C(SC3=N2)C)NC(=O)COC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.11585546 32 0 0 0 0 0 0 0 1 -1