3155218 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 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 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 17 18 19 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 29 29 29 30 30 31 31 32 12 16 9 19 10 29 24 13 16 24 25 43 28 11 14 15 10 17 11 33 13 20 21 17 34 18 35 18 36 28 24 37 38 22 39 23 40 23 41 42 26 27 30 44 31 45 46 47 48 32 49 32 50 51 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 15 8 35 18 16 28 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 4.6783 10.7619 9.7619 12.7619 4.6783 12.7619 7.2619 7.7619 9.7619 9.2619 8.2619 3.732 3.732 8.2619 6.7619 5.2619 9.2619 6.2619 11.2619 2.866 2.866 2 2 12.2619 13.7619 14.2619 14.2619 6.7619 10.7619 15.2619 15.2619 15.7619 7.9519 7.9519 6.4519 9.5719 10.6793 11.3695 2.866 2.866 1.4631 1.4631 12.4519 13.9519 13.9519 10.7619 11.3819 10.7619 15.5719 15.5719 16.3819 1.6708 0 1.732 0 0.0613 -1.732 2.5981 -0 -0 0.866 0.866 1.366 0.366 -0.866 -0 0.866 -0.866 0.866 -0.866 1.866 -0.134 1.366 0.366 -0.866 -1.732 -2.5981 -0.866 1.732 1.732 -2.5981 -0.866 -1.732 1.403 -1.403 -0.5369 -1.403 -1.0781 -1.4766 2.486 -0.754 1.676 0.056 -2.269 -3.135 -0.3291 1.112 1.732 2.3521 -3.135 -0.3291 -1.732 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 9 9 10 12 12 13 14 15 20 21 22 25 25 26 27 30 31 12 16 13 16 11 14 10 17 11 13 20 21 17 18 22 23 23 26 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 715 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A3848983C76EC980FA6A2E4B19F87382AE4D411FAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-<I>N</I>-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenoxy]-N-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H19N3O3S/c1-30-22-14-17(13-18(15-26)25-28-20-9-5-6-10-23(20)32-25)11-12-21(22)31-16-24(29)27-19-7-3-2-4-8-19/h2-14H,16H2,1H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HMCUXHFBMUPXTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.11471265 32 0 0 0 1 0 1 0 1 -1