1876676 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 16 8 8 7 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 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 11 16 17 22 25 6 8 11 11 17 7 27 28 9 29 30 10 31 32 10 12 13 14 33 15 34 15 35 36 17 18 19 37 20 21 23 38 24 39 23 24 40 41 26 42 43 44 45 46 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 16 1 17 18 19 37 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 7.3116 7.8875 10.6022 5.5321 6.5026 5.5321 4.666 4.666 3.8 3.8 6.3981 2.9061 2.9061 2 2 7.9808 7.4808 8.9753 9.382 8.7942 10.3765 10.1955 9.201 10.7833 11.5968 12.0035 6.1426 5.7441 5.0646 4.2675 4.2675 5.0646 2.9132 2.9132 1.4643 1.4643 9.3397 8.1776 10.741 8.8365 11.3999 11.5535 12.1983 12.5699 12.2557 11.4371 -0.7555 -3.2782 2.2601 -0.6622 -2.1567 0.3378 0.8378 -1.1622 0.3378 -0.6622 -1.1622 0.8725 -1.1969 0.3586 -0.683 -1.4986 -2.3646 -1.3941 -0.4805 0.3285 -0.376 1.3466 1.242 0.5375 2.3646 3.2782 0.2301 0.9204 1.3128 1.3128 -1.6372 -1.6372 1.4924 -1.8168 0.6707 -0.9951 -1.8957 0.2637 -0.8776 1.7436 0.6023 1.7461 2.2146 3.026 3.8446 3.5304 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 12 13 14 19 19 20 21 22 22 10 12 13 14 15 15 20 21 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 581 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001000000003C6080000000000000B14000001E04000000000C04E1D806330683000408A802215234008218016020100988000E0CC80C262284B91B863828E4C01188A98790C0800EA0000000001000004000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxyphenyl)methylene]thiazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxyphenyl)methylidene]-4-thiazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-2-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethoxybenzylidene)-2-thiazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N2O2S/c1-2-25-18-9-7-15(8-10-18)13-19-20(24)22-21(26-19)23-12-11-16-5-3-4-6-17(16)14-23/h3-10,13H,2,11-12,14H2,1H3/b19-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GFWYSMNJYTWKSW-UYRXBGFRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.12454906 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C=C2C(=O)N=C(S2)N3CCC4=CC=CC=C4C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)/C=C\2/C(=O)N=C(S2)N3CCC4=CC=CC=C4C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.12454906 26 0 0 0 1 1 0 0 1 -1