52103716 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 16 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 5 -1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 10 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 25 25 26 27 27 28 28 30 30 30 31 31 32 32 33 16 20 18 24 9 12 11 30 29 19 24 24 29 34 11 14 13 15 17 13 16 35 36 37 15 38 39 40 41 21 42 19 22 23 27 28 29 34 25 43 26 44 26 45 46 31 47 32 48 49 50 51 33 52 33 53 54 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 7 -1 24 29 5 21 3 1 17 10 42 21 34 29 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 14.2619 4.6783 12.2619 11.2619 6.2619 4.6783 6.2619 8.7619 11.2619 9.2619 10.7619 12.7619 9.7619 10.7619 9.7619 13.7619 8.2619 3.732 3.732 15.2619 7.7619 2.866 2.866 5.2619 2 2 15.7619 15.7619 6.7619 10.7619 16.7619 16.7619 17.2619 8.2619 12.8695 12.1793 9.4519 11.0719 9.4519 13.6542 14.3445 7.9519 2.866 2.866 1.4631 1.4631 15.4519 15.4519 10.2249 10.4519 11.2988 17.0719 17.0719 17.8819 1.6651 2.4698 -0.067 -1.799 -0.067 0.8603 1.6651 2.5311 -0.067 -0.067 -0.933 0.799 -0.933 0.799 0.799 0.799 -0.067 2.1651 1.1651 1.6651 0.799 2.6651 0.6651 1.6651 2.1651 1.1651 0.799 2.5311 0.799 -2.6651 0.799 2.5311 1.6651 1.6651 1.4096 1.0111 -1.47 1.336 1.336 0.1885 0.587 -0.6039 3.2851 0.0451 2.4751 0.8551 0.2621 3.068 -2.3551 -3.202 -2.9751 0.2621 3.068 1.6651 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 9 9 10 10 11 14 18 18 19 20 20 22 23 25 27 28 31 32 18 24 19 24 29 11 14 13 15 13 15 19 22 23 27 28 25 26 26 31 32 33 33 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 762 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA5DE02B3D7B2081408B40724626400A3F8A9612A3848983C36EC988DA6A2E4B19B86382AE4C0136AE82790C0100E20000100000041004000020000008200000000000000 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-methoxy-4-(2-phenylsulfanylethoxy)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-methoxy-4-[2-(phenylthio)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-methoxy-4-(2-phenylsulfanylethoxy)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-methoxy-4-(2-phenylsulfanylethoxy)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-methoxy-4-(2-phenylsulfanylethoxy)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-methoxy-4-[2-(phenylthio)ethoxy]phenyl]acrylimidate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H21N3O3S2/c1-31-23-16-18(11-12-22(23)32-13-14-33-20-7-3-2-4-8-20)15-19(17-27)25(30)29-26-28-21-9-5-6-10-24(21)34-26/h2-12,15-16H,13-14H2,1H3,(H,28,29,30)/p-1/b19-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WDUOXKTXRUYCRC-XDJHFCHBSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.09460886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H20N3O3S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C(C#N)C(=NC2=NC3=CC=CC=C3S2)[O-])OCCSC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C(\C#N)/C(=NC2=NC3=CC=CC=C3S2)[O-])OCCSC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.09460886 34 0 0 0 2 1 1 0 1 -1