3882051 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 17 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 20 21 21 21 22 22 23 23 25 25 26 26 27 28 29 30 30 31 31 32 34 34 34 28 29 15 19 11 21 12 34 24 16 19 24 25 43 33 13 14 17 12 18 13 35 18 36 16 22 23 20 37 38 20 33 24 39 40 26 41 27 42 28 29 27 44 45 30 31 32 46 32 47 48 49 50 51 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 17 10 37 20 19 33 3 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 13.7619 13.7619 4.6783 10.7619 9.7619 12.7619 4.6783 12.7619 7.2619 7.7619 9.7619 9.2619 8.2619 8.2619 3.732 3.732 6.7619 9.2619 5.2619 6.2619 11.2619 2.866 2.866 12.2619 13.7619 2 2 14.2619 14.2619 15.2619 15.2619 15.7619 6.7619 9.2619 7.9519 7.9519 6.4519 9.5719 11.3695 10.6793 2.866 2.866 12.4519 1.4631 1.4631 15.5719 15.5719 16.3819 8.7249 8.9519 9.7988 -0.433 3.0311 1.2377 -0.433 -2.1651 -0.433 -0.3717 1.299 2.1651 -0.433 -0.433 -1.299 -1.299 0.433 0.933 -0.067 -0.433 0.433 0.433 0.433 0.433 1.433 -0.567 0.433 1.299 0.933 -0.067 0.433 2.1651 0.433 2.1651 1.299 1.299 -3.0311 -1.836 0.9699 -0.9699 0.9699 1.0436 0.6451 2.053 -1.187 1.836 1.243 -0.377 -0.1039 2.702 1.299 -2.7211 -3.568 -3.3411 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 3 3 7 7 10 10 11 11 12 14 15 15 16 17 22 23 25 25 26 28 29 30 31 15 19 16 19 13 14 12 18 13 18 16 22 23 20 26 27 28 29 27 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 781 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004600000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408BC0725725402A3F8A0612F3848983C76EE980FA6A2E5B39FC7382AE4D411FAE80790C0100E20000100008041104000020001008220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-(2,6-dichlorophenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2,6-dichlorophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-<I>N</I>-(2,6-dichlorophenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2,6-dichlorophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenoxy]-N-[2,6-bis(chloranyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-(2,6-dichlorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H17Cl2N3O3S/c1-32-21-12-15(11-16(13-28)25-29-19-7-2-3-8-22(19)34-25)9-10-20(21)33-14-23(31)30-24-17(26)5-4-6-18(24)27/h2-12H,14H2,1H3,(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YXSRGKAZDPKNFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.0367680 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H17Cl2N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.4 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)OCC(=O)NC4=C(C=CC=C4Cl)Cl 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)OCC(=O)NC4=C(C=CC=C4Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.0367680 34 0 0 0 1 0 1 0 1 -1