52103792 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 29 29 29 30 30 31 20 28 8 12 9 19 32 21 28 28 32 33 9 13 11 11 15 16 34 14 35 36 15 37 17 18 38 22 39 23 40 24 41 29 42 43 21 26 27 32 33 25 44 25 45 48 30 46 31 47 49 50 51 31 52 53 1 1 1 1 1 1 1 1 2 1 2 3 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 -1 28 32 4 22 3 1 16 10 39 22 33 32 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 53 4.6783 12.2619 11.2619 6.2619 4.6783 6.2619 8.7619 11.2619 10.7619 9.2619 9.7619 12.7619 10.7619 13.7619 9.7619 8.2619 14.2619 14.2619 10.7619 3.732 3.732 7.7619 15.2619 15.2619 15.7619 2.866 2.866 5.2619 11.2619 2 2 6.7619 8.2619 9.4519 12.8695 12.1793 11.0719 9.4519 7.9519 13.9519 13.9519 10.2869 10.2869 15.5719 15.5719 2.866 2.866 16.3819 10.7249 11.5719 11.7988 1.4631 1.4631 2.9028 0.366 -1.366 0.366 1.2933 2.0981 2.9641 0.366 -0.5 0.366 -0.5 1.232 1.232 1.232 1.232 0.366 0.366 2.0981 -2.232 2.5981 1.5981 1.232 0.366 2.0981 1.232 3.0981 1.0981 2.0981 -3.0981 2.5981 1.5981 1.232 2.0981 -1.0369 1.8426 1.4441 1.769 1.769 -0.1709 -0.1709 2.635 -1.8335 -2.6306 -0.1709 2.635 3.7181 0.4781 1.232 -3.4081 -3.635 -2.7881 2.9081 1.2881 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 8 8 9 10 10 13 14 14 17 18 20 20 21 23 24 26 27 30 20 28 21 28 32 9 13 11 11 15 15 17 18 23 24 21 26 27 25 25 30 31 31 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 742 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 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 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0233D7B2081408B40724626400A3F8A9612A3848983C36EC988DA6A2E4B19B86382AE4C0134AE82790C0300E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzyloxy-3-ethoxy-phenyl)-2-cyano-prop-2-enimidate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-propenimidate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-<I>N</I>-(1,3-benzothiazol-2-yl)-2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enimidate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enimidate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3-ethoxy-4-phenylmethoxy-phenyl)prop-2-enimidate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzoxy-3-ethoxy-phenyl)-2-cyano-acrylimidate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H21N3O3S/c1-2-31-23-15-19(12-13-22(23)32-17-18-8-4-3-5-9-18)14-20(16-27)25(30)29-26-28-21-10-6-7-11-24(21)33-26/h3-15H,2,17H2,1H3,(H,28,29,30)/p-1/b20-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXOCTGWZTDZZTJ-XSFVSMFZSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.12253768 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H20N3O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC(=C1)C=C(C#N)C(=NC2=NC3=CC=CC=C3S2)[O-])OCC4=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)/C(=NC2=NC3=CC=CC=C3S2)[O-])OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.12253768 33 0 0 0 2 1 1 0 1 -1