24426701 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 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 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 18 19 19 19 20 20 21 21 23 23 24 24 25 26 27 27 28 28 29 29 30 31 31 31 26 14 17 9 19 10 31 22 15 17 22 23 43 11 12 16 10 13 11 32 13 33 34 15 20 21 18 35 18 36 22 37 38 24 39 25 40 26 27 25 41 42 28 29 44 30 45 30 46 47 48 49 50 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 2 1 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 16 8 35 18 36 17 2 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 13.7619 4.6783 10.7619 9.7619 12.7619 4.6783 12.7619 7.7619 9.7619 9.2619 8.2619 8.2619 9.2619 3.732 3.732 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 15.7619 9.2619 7.9519 7.9519 9.5719 6.4519 6.5719 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 0 1.6708 0 1.732 -0 0.0613 -1.732 0 0 0.866 0.866 -0.866 -0.866 1.366 0.366 0 0.866 0.866 -0.866 1.866 -0.134 -0.866 -1.732 1.366 0.366 -0.866 -2.5981 -0.866 -2.5981 -1.732 2.5981 1.403 -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 -3.135 -1.732 2.9081 3.135 2.2881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 8 9 9 10 12 14 14 15 20 21 23 23 24 26 27 28 29 14 17 15 17 11 12 10 13 11 13 15 20 21 24 25 26 27 25 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 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 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C76EE980F26A2E5B39FC7382AE4D411FAE80790C0100E20000100000041104000020000008220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]-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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)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-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19ClN2O3S/c1-29-21-14-16(11-13-24-27-19-8-4-5-9-22(19)31-24)10-12-20(21)30-15-23(28)26-18-7-3-2-6-17(18)25/h2-14H,15H2,1H3,(H,26,28)/b13-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YHVMZVQFQOTGJR-ACCUITESSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.0804913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H19ClN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)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)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 2021.05.07 450.0804913 31 0 0 0 1 1 0 0 1 -1