4073625 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 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 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 18 19 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 27 28 29 29 30 31 31 31 33 33 33 13 17 9 20 10 33 22 19 22 40 14 17 32 11 12 15 10 16 11 34 16 35 14 23 24 18 36 37 18 32 25 26 22 38 39 27 28 31 29 41 30 42 27 43 28 44 45 46 30 47 48 49 50 51 52 53 54 1 1 1 1 1 1 2 1 1 1 1 2 3 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 15 8 36 18 17 32 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 52 53 54 4.6783 10.7619 9.7619 12.7619 12.7619 4.6783 7.2619 7.7619 9.7619 9.2619 8.2619 8.2619 3.732 3.732 6.7619 9.2619 5.2619 6.2619 13.7619 11.2619 15.7619 12.2619 2.866 2.866 14.2619 14.2619 15.2619 15.2619 2 2 16.7619 6.7619 10.7619 7.9519 7.9519 6.4519 9.5719 10.6793 11.3695 12.4519 2.866 2.866 13.9519 13.9519 15.5719 15.5719 1.4631 1.4631 16.7619 17.3819 16.7619 10.7619 11.3819 10.7619 1.6708 0 1.732 0 -1.732 0.0613 2.5981 -0 -0 0.866 0.866 -0.866 1.366 0.366 -0 -0.866 0.866 0.866 -1.732 -0.866 -1.732 -0.866 1.866 -0.134 -2.5981 -0.866 -2.5981 -0.866 1.366 0.366 -1.732 1.732 1.732 1.403 -1.403 -0.5369 -1.403 -1.0781 -1.4766 -2.269 2.486 -0.754 -3.135 -0.3291 -3.135 -0.3291 1.676 0.056 -2.3521 -1.732 -1.112 1.112 1.732 2.3521 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 6 6 8 8 9 9 10 12 13 13 14 15 19 19 21 21 23 24 25 26 29 13 17 14 17 11 12 10 16 11 16 14 23 24 18 25 26 27 28 29 30 27 28 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 742 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 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A3848983C76EC980FA6A2E4B19F87382AE4D411FAE80790C0100E28000100000041005000020000008200000000000000 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-(p-tolyl)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-(4-methylphenyl)acetamide 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>-(4-methylphenyl)acetamide 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-(4-methylphenyl)acetamide 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-(4-methylphenyl)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-(p-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H21N3O3S/c1-17-7-10-20(11-8-17)28-25(30)16-32-22-12-9-18(14-23(22)31-2)13-19(15-27)26-29-21-5-3-4-6-24(21)33-26/h3-14H,16H2,1-2H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WUJMATNHQMVECE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.13036271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H21N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3)OC 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 2021.10.14 455.13036271 33 0 0 0 1 0 1 0 1 -1