53092422 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 14 14 15 16 17 17 17 18 19 19 20 21 21 21 22 22 22 23 24 24 25 25 25 26 27 27 28 28 29 29 30 30 31 9 16 10 11 13 23 9 13 14 8 9 12 23 39 10 15 32 33 12 19 18 15 16 34 35 21 18 20 22 36 20 37 38 40 41 42 43 44 45 24 26 46 26 27 28 47 29 48 30 49 31 50 31 51 52 1 1 1 1 2 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 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 24 23 46 26 47 25 2 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 10.7404 6.3301 8.9282 2.866 9.7942 8.9282 4.5981 8.0622 9.7942 7.1962 5.4641 4.5981 8.9282 10.7404 8.0622 11.3241 3.732 3.732 5.4641 4.5981 12.3241 2.866 3.732 3.732 2.866 2.866 3.732 2 3.732 2 2.866 6.7976 7.5947 10.9331 7.5252 3.1951 6.001 4.5981 5.135 12.3241 12.9441 12.3241 2.556 2.3291 3.176 4.269 2.3291 4.269 1.4631 4.269 1.4631 2.866 -2.3047 -2 0.5 -1 -1 -2.5 -1 -2 -2 -2.5 -2.5 -2 -0.5 -0.6953 -1 -1.5 -3.5 -2.5 -3.5 -4 -1.5 -4 -0.5 0.5 2 1 2.5 2.5 3.5 3.5 4 -2.975 -2.975 -0.1059 -0.69 -2.19 -3.81 -4.62 -0.69 -2.12 -1.5 -0.88 -3.4631 -4.31 -4.5369 0.81 0.69 2.19 2.19 3.81 3.81 4.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 6 8 11 11 12 13 14 17 17 19 25 25 27 28 29 30 9 16 9 13 14 8 9 15 12 19 18 15 16 18 20 20 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 2021.10.14 826 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000400000000000000000000000000100000000306080000000000040014000001E04100000000C0CE1D80633C683C00408A802255674008218016122100988000F6CC80E2622C4B99B873828E4D611D8E9C790C0000E20000040000010004000008000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[5-methyl-2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-3-phenyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[5-methyl-2-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]-3-phenyl-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-<I>N</I>-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-3-phenylprop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-3-phenylprop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[5-methyl-2-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-3-phenyl-prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[2-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]-5-methyl-phenyl]-3-phenyl-acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H21N3O3S/c1-16-8-10-21(20(12-16)26-22(28)11-9-18-6-4-3-5-7-18)30-15-19-13-23(29)27-14-17(2)31-24(27)25-19/h3-14H,15H2,1-2H3,(H,26,28)/b11-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IKGDOMRGQZWJKY-PKNBQFBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.13036271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H21N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=C(SC3=N2)C)NC(=O)C=CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=C(SC3=N2)C)NC(=O)/C=C/C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.13036271 31 0 0 0 1 1 0 0 1 -1