24472689 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 17 17 16 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 1 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 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 20 20 20 21 21 22 22 24 24 25 25 26 27 28 28 29 29 30 30 31 31 31 32 19 27 14 18 10 20 11 31 23 15 18 23 24 43 12 13 17 11 16 12 33 16 34 15 21 22 35 19 36 19 23 37 38 25 39 26 40 27 28 26 41 42 29 30 44 32 45 32 46 48 49 50 47 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 17 9 36 19 1 18 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 6.7619 13.7619 4.6783 10.7619 9.7619 12.7619 4.6783 12.7619 7.7619 9.7619 9.2619 8.2619 8.2619 3.732 3.732 9.2619 6.7619 5.2619 6.2619 11.2619 2.866 2.866 12.2619 13.7619 2 2 14.2619 14.2619 15.2619 15.2619 9.2619 15.7619 7.9519 7.9519 9.5719 6.4519 10.6793 11.3695 2.866 2.866 1.4631 1.4631 12.4519 13.9519 15.5719 15.5719 16.3819 9.7988 8.9519 8.7249 2.1651 -3.0311 2.1038 0.433 2.1651 0.433 0.4943 -1.299 0.433 0.433 1.299 1.299 -0.433 1.799 0.799 -0.433 0.433 1.299 1.299 -0.433 2.299 0.299 -0.433 -1.299 1.799 0.799 -2.1651 -0.433 -2.1651 -0.433 3.0311 -1.299 1.836 -0.9699 -0.9699 -0.1039 -0.6451 -1.0436 2.919 -0.321 2.109 0.489 -1.836 0.1039 -2.702 0.1039 -1.299 3.3411 3.568 2.7211 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 9 9 10 10 11 13 14 14 15 21 22 24 24 25 27 28 29 30 14 18 15 18 12 13 11 16 12 16 15 21 22 25 26 27 28 26 29 30 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 667 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B30004600000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C76EE980F26A2E5B39FC7382AE4D411FAE80790C0100E20000100000041104000020000008220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-<I>N</I>-(2-chlorophenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloranyl-ethenyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H18Cl2N2O3S/c1-30-21-13-15(12-17(26)24-28-19-8-4-5-9-22(19)32-24)10-11-20(21)31-14-23(29)27-18-7-3-2-6-16(18)25/h2-13H,14H2,1H3,(H,27,29)/b17-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KFQVVUIOQISFFG-ATVHPVEESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.0415190 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H18Cl2N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C(C2=NC3=CC=CC=C3S2)Cl)OCC(=O)NC4=CC=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C(/C2=NC3=CC=CC=C3S2)\Cl)OCC(=O)NC4=CC=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.0415190 32 0 0 0 1 1 0 0 1 -1