40587986 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 16 8 8 8 8 7 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 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 11 11 12 14 14 15 15 16 16 16 17 17 17 19 19 20 21 22 22 23 23 24 24 25 26 26 26 10 11 13 16 13 21 26 18 10 12 8 9 27 28 10 29 30 13 31 32 12 14 15 19 33 20 34 18 35 36 18 21 22 20 37 38 23 24 39 25 40 25 41 42 43 44 45 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 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 4.6783 9.2619 7.7619 9.7619 11.2619 4.6783 6.7619 6.2619 7.7619 5.2619 3.732 3.732 8.2619 2.866 2.866 9.7619 11.2619 10.7619 2 2 10.7619 12.2619 11.2619 12.7619 12.2619 9.2619 6.1793 6.8695 6.8445 6.1542 8.3445 7.6542 2.866 2.866 9.1793 9.8695 1.4631 1.4631 12.5719 10.9519 13.3819 12.5719 8.7249 8.9519 9.7988 2.9028 0.366 -0.5 -2.232 0.366 1.2933 1.232 2.0981 1.232 2.0981 2.5981 1.5981 0.366 3.0981 1.0981 -0.5 -1.366 -0.5 2.5981 1.5981 -2.232 -1.366 -3.0981 -2.232 -3.0981 -3.0981 1.02 0.6215 2.3101 2.7087 1.4441 1.8426 3.7181 0.4781 -0.7121 -1.1106 2.9081 1.2881 -0.8291 -3.635 -2.232 -3.635 -2.7881 -3.635 -3.4081 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 11 11 12 14 15 17 17 19 21 22 23 24 10 11 10 12 12 14 15 19 20 21 22 20 23 24 25 25 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 486 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC03A4F24C0283F8A0652A3848983D766CD80C26B6E4B59F86316864E011E8E987D8D9A28E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-methoxyphenyl)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butanoic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-methoxyphenyl)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butyric acid [2-keto-2-(2-methoxyphenyl)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19NO4S/c1-24-17-9-4-2-7-14(17)16(22)13-25-20(23)12-6-11-19-21-15-8-3-5-10-18(15)26-19/h2-5,7-10H,6,11-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PJIAKDLNMVWDNI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.10347926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.10347926 26 0 0 0 0 0 0 0 1 -1