24892704 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 16 16 8 8 8 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 1 1 1 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 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 25 27 27 28 28 29 30 30 30 31 31 31 4 5 15 20 13 14 18 30 22 26 31 26 11 12 14 14 22 13 17 18 32 33 19 16 34 35 22 36 37 23 38 39 40 21 41 24 25 23 26 42 27 43 28 44 29 45 29 46 47 48 49 50 51 52 53 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 46 47 48 49 50 51 52 53 11.86 7.2764 8.8762 11.86 11.86 8.86 2.866 3.732 7.2764 8.86 6.3301 7.587 6.3301 7.86 10.86 10.36 5.4641 8.5655 5.4641 12.86 4.5981 9.36 4.5981 13.36 13.36 3.732 14.36 14.36 14.86 9.8547 2 7.5664 6.9732 10.2773 10.9676 10.9426 10.2523 5.4641 8.5861 9.1793 5.4641 4.0611 13.05 13.05 14.67 14.67 15.48 9.9825 10.4614 9.7268 1.69 1.4631 2.31 -1.9251 -0.9978 2.7189 -2.9251 -0.9251 -1.9251 -0.6931 -2.1931 0.6117 -0.1931 0.3069 1.5622 -0.6931 -0.1931 -1.9251 -1.0591 0.8069 1.7684 -1.1931 -1.9251 -0.6931 -1.0591 0.3069 -1.0591 -2.7912 -1.1931 -1.0591 -2.7912 -1.9251 2.9251 -1.1931 2.1818 1.6495 -2.1372 -2.5357 -0.8471 -0.4485 1.4269 1.1487 1.681 -1.8131 0.6169 -0.5222 -3.3281 -0.5222 -3.3281 -1.9251 2.3185 3.053 3.5318 -0.6561 -1.5031 -1.73 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 11 13 17 19 20 20 21 24 25 27 28 13 14 11 14 13 17 19 23 21 24 25 23 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 773 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800600000000000000000000000000160000000306000000000000058014000001E04000000000C08E5D806B3C98300040AA80225D27C70C21001650A1009881D086CC80A2632E0BD9985310864C001F8E98798D9239E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-(benzenesulfonyl)-1-oxopropyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-(2-methoxyethyl)-2-[3-(phenylsulfonyl)propanoylimino]-1,3-benzothiazole-6-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-besylpropanoylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H22N2O6S2/c1-28-12-11-23-17-9-8-15(20(25)29-2)14-18(17)30-21(23)22-19(24)10-13-31(26,27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KARWKVRYZBAGKB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.09192877 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22N2O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCN1C2=C(C=C(C=C2)C(=O)OC)SC1=NC(=O)CCS(=O)(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCN1C2=C(C=C(C=C2)C(=O)OC)SC1=NC(=O)CCS(=O)(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.09192877 31 0 0 0 0 0 0 0 1 -1