50884546 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 53 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 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 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 24 25 26 26 27 27 28 28 29 30 30 30 19 20 7 8 10 24 19 21 31 7 9 32 33 34 35 10 13 16 17 12 12 14 15 36 14 37 38 18 39 22 40 23 41 19 31 21 26 27 25 42 25 43 30 44 45 46 28 47 29 48 29 49 50 51 52 53 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 15 11 39 18 19 31 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 53 4.6783 4.7619 3.7619 4.6783 7.2619 4.7619 5.2619 5.2619 5.2619 4.7619 6.2619 5.2619 6.2619 6.7619 6.7619 4.7619 6.2619 6.2619 5.2619 3.732 3.732 5.2619 6.7619 3.2619 6.2619 2.866 2.866 2 2 2.2619 6.7619 4.2869 4.2869 5.7368 5.7368 4.9519 6.5719 7.3819 7.3819 4.1419 6.5719 4.9519 7.3819 3.1542 3.8445 6.5719 2.866 2.866 1.4631 1.4631 2.2619 1.6419 2.2619 4.2688 -0.866 0.866 2.6594 5.1962 -2.5981 -1.732 -0 -3.4641 0.866 1.732 1.732 -0 0.866 2.5981 -4.3301 -3.4641 3.4641 3.4641 3.9641 2.9641 -5.1962 -4.3301 0 -5.1962 4.4641 2.4641 3.9641 2.9641 0 4.3301 -2.1996 -2.9966 -2.1306 -1.3335 2.269 -0.5369 0.866 2.5981 -4.3301 -2.9272 -5.7331 -4.3301 -0.6106 -0.2121 -5.7331 5.0841 1.8441 4.2741 2.6541 0.62 0 -0.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 8 9 9 10 11 11 13 16 17 20 20 21 22 23 26 27 28 19 20 19 21 10 13 16 17 12 12 14 14 22 23 21 26 27 25 25 28 29 29 0 Compound Canonicalized 5 2011.01.31 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 639 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0B00E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-phenethoxy-phenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H22N2O2S/c1-2-29-24-17-20(12-13-23(24)30-15-14-19-8-4-3-5-9-19)16-21(18-27)26-28-22-10-6-7-11-25(22)31-26/h3-13,16-17H,2,14-15H2,1H3/b21-16- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WJVZYOHZPQOMFE-PGMHBOJBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.14019912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H22N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OCCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.14019912 31 0 0 0 1 1 0 0 1 -1