55351754 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 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 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 25 26 26 27 27 28 28 29 31 31 31 33 33 33 19 21 8 9 12 31 30 33 30 20 21 32 12 14 10 34 35 17 18 13 15 16 13 36 15 37 38 22 39 24 40 25 41 20 26 27 22 32 24 25 30 42 43 28 44 29 45 29 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 2 1 2 3 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 16 11 39 22 21 32 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 3.7619 2.2619 4.6783 7.2619 5.2619 5.2619 4.7619 6.2619 4.7619 5.2619 6.2619 6.7619 6.7619 5.2619 3.7619 3.732 3.732 5.2619 6.2619 3.7619 4.7619 3.2619 2.866 2.866 2 2 3.2619 3.2619 6.7619 3.2619 5.7368 5.7368 4.9519 6.5719 7.3819 7.3819 5.8819 3.4519 5.0719 2.6419 2.866 2.866 1.4631 1.4631 2.7249 2.9519 3.7988 2.7249 2.9519 3.7988 5.1349 0 1.732 -5.1962 -4.3301 3.5254 6.0622 0.866 -0.866 -1.732 2.5981 1.732 2.5981 0.866 1.732 3.4641 -2.5981 -1.732 4.8301 3.8301 4.3301 4.3301 -3.4641 -3.4641 -2.5981 5.3301 3.3301 4.8301 3.8301 -4.3301 0.866 5.1962 -6.0622 -1.2646 -0.4675 3.135 0.3291 1.732 3.4641 -2.5981 -1.1951 -4.001 -2.5981 5.9501 2.7101 5.1401 3.5201 1.176 0.3291 0.556 -5.7522 -6.5991 -6.3722 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 10 11 11 12 14 17 18 19 19 20 23 23 26 27 28 19 21 20 21 12 14 17 18 13 15 13 15 24 25 20 26 27 24 25 28 29 29 0 Compound Canonicalized 5 2021.05.07 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 00000371E07B38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408BC0724F24C00A3F8A0652A3848983D36ECD80DA6B2E4B59B86392AE4C011EAE98798C8308E6000010000004100C000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]methyl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenoxy]methyl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]methyl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H20N2O4S/c1-30-23-14-18(13-20(15-27)25-28-21-5-3-4-6-24(21)33-25)9-12-22(23)32-16-17-7-10-19(11-8-17)26(29)31-2/h3-14H,16H2,1-2H3/b20-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NFDWFZDGOVYXDP-MOSHPQCFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.11437830 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H20N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.11437830 33 0 0 0 1 1 0 0 1 -1