52103712 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 54 55 56 57 58 59 60 16 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 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 5 -1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 26 26 27 28 28 29 29 29 30 30 31 31 34 34 35 26 32 9 11 12 17 10 22 33 27 32 32 33 36 10 15 14 12 37 38 39 40 14 16 19 41 16 42 43 18 20 21 23 28 44 24 45 25 46 29 47 48 49 50 51 25 52 53 27 30 31 33 36 54 55 56 34 57 35 58 35 59 60 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 7 -1 32 33 5 28 3 1 19 13 44 28 36 33 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 54 55 56 57 58 59 60 4.6783 12.2619 14.2619 11.2619 6.2619 4.6783 6.2619 8.7619 11.2619 10.7619 12.7619 13.7619 9.2619 9.7619 10.7619 9.7619 15.2619 15.7619 8.2619 15.7619 16.7619 10.7619 15.2619 16.7619 17.2619 3.732 3.732 7.7619 11.2619 2.866 2.866 5.2619 6.7619 2 2 8.2619 12.8695 12.1793 13.6542 14.3445 9.4519 11.0719 9.4519 7.9519 15.4519 17.0719 10.2869 10.2869 14.7249 14.9519 15.7988 17.0719 17.8819 10.7249 11.5719 11.7988 2.866 2.866 1.4631 1.4631 2.9028 0.366 2.0981 -1.366 0.366 1.2933 2.0981 2.9641 0.366 -0.5 1.232 1.232 0.366 -0.5 1.232 1.232 2.0981 1.232 0.366 2.9641 1.232 -2.232 0.366 2.9641 2.0981 2.5981 1.5981 1.232 -3.0981 3.0981 1.0981 2.0981 1.232 2.5981 1.5981 2.0981 1.8426 1.4441 0.6215 1.02 -1.0369 1.769 1.769 -0.1709 3.501 0.6951 -1.8335 -2.6306 0.676 -0.1709 0.056 3.501 2.0981 -3.4081 -3.635 -2.7881 3.7181 0.4781 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 6 6 7 9 9 10 13 13 15 17 17 18 20 21 24 26 26 27 30 31 34 26 32 27 32 33 10 15 14 14 16 16 18 20 21 24 25 25 27 30 31 34 35 35 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 812 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0233D7B2081408B40724626400A3F8A9612A3848983C36EC988DA6A2E4B19B86382AE4C0134AE82790C0300E20000100000841004000020000108200000000000000 IUPAC Name Allowed 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-[2-(2-methylphenoxy)ethoxy]phenyl]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-[2-(2-methylphenoxy)ethoxy]phenyl]-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-[2-(2-methylphenoxy)ethoxy]phenyl]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-[2-(2-methylphenoxy)ethoxy]phenyl]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-[2-(2-methylphenoxy)ethoxy]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)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]acrylimidate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H25N3O4S/c1-3-33-25-17-20(12-13-24(25)35-15-14-34-23-10-6-4-8-19(23)2)16-21(18-29)27(32)31-28-30-22-9-5-7-11-26(22)36-28/h4-13,16-17H,3,14-15H2,1-2H3,(H,30,31,32)/p-1/b21-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SGAASYVZBWSGDW-LTGZKZEYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.14875243 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H24N3O4S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.6 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-])OCCOC4=CC=CC=C4C 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-])OCCOC4=CC=CC=C4C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.14875243 36 0 0 0 2 1 1 0 1 -1