55317323 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 5 5 6 6 7 7 7 7 8 8 8 9 9 9 11 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 26 10 13 9 12 11 12 25 26 10 14 8 10 27 28 12 29 30 11 16 31 15 14 17 18 19 20 32 33 34 21 35 22 36 23 37 24 38 22 39 40 25 41 25 42 43 44 45 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 9 2 11 16 31 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 4.6783 8.2619 9.2619 8.2619 13.7619 4.6783 6.2619 6.7619 9.2619 5.2619 9.7619 7.7619 3.732 3.732 10.7619 9.7619 2.866 2.866 11.2619 11.2619 2 2 12.2619 12.2619 12.7619 14.2619 6.8445 6.1542 6.1793 6.8695 8.9519 10.2988 10.0719 9.2249 2.866 2.866 10.9519 10.9519 1.4631 1.4631 12.5719 12.5719 13.7249 14.5719 14.7988 2.0368 -0.5 -2.232 1.232 -1.366 0.4273 1.232 0.366 -0.5 1.232 -1.366 0.366 1.732 0.7321 -1.366 0.366 2.232 0.2321 -0.5 -2.232 1.732 0.7321 -0.5 -2.232 -1.366 -2.232 1.4441 1.8426 0.154 -0.2446 0.0369 0.056 0.903 0.676 2.8521 -0.3879 0.0369 -2.769 2.042 0.4221 0.0369 -2.769 -2.542 -2.769 -1.922 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 13 13 14 15 15 17 18 19 20 21 23 24 10 13 10 14 16 14 17 18 19 20 21 22 23 24 22 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 492 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C1CA1DE0232CFB2081408AC03A4F24C0283F8A0652A3848983D766CD80C26B2E4B59F86312864C011E8E987BCCCA0CE20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(4-methoxyphenyl)-1-methyl-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propanoic acid [1-(4-methoxyphenyl)-1-oxopropan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-(4-methoxyphenyl)-1-methyl-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19NO4S/c1-13(20(23)14-7-9-15(24-2)10-8-14)25-19(22)12-11-18-21-16-5-3-4-6-17(16)26-18/h3-10,13H,11-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SEJJMRYVTAFESK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 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 CC(C(=O)C1=CC=C(C=C1)OC)OC(=O)CCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C1=CC=C(C=C1)OC)OC(=O)CCC2=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 1 0 1 0 0 0 0 1 -1