39964684 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 16 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 6 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 8 9 9 10 10 10 11 11 13 13 14 15 15 16 16 16 17 17 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 4 5 8 16 12 13 17 18 18 12 14 9 11 15 18 12 19 20 21 29 14 25 26 22 30 31 32 33 23 24 23 34 24 35 22 36 37 38 39 27 40 28 41 28 42 43 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 10.7619 4.6783 9.2619 11.6279 9.8958 9.2619 4.6783 11.2619 10.7619 6.2619 12.2619 5.2619 3.732 3.732 11.2619 10.2619 8.2619 9.7619 6.7619 6.7619 12.7619 12.2619 7.7619 7.7619 2.866 2.866 2 2 12.5719 10.9519 9.7249 9.9519 10.7988 6.4519 6.4519 13.3819 12.5719 8.0719 8.0719 2.866 2.866 1.4631 1.4631 -1.366 2.0368 1.232 -1.866 -0.866 -0.5 0.4273 -0.5 0.366 1.232 -0.5 1.232 1.732 0.7321 1.232 -2.232 1.232 0.366 0.366 2.0981 0.366 1.232 0.366 2.0981 2.232 0.2321 1.732 0.7321 -1.0369 1.769 -1.922 -2.769 -2.542 -0.1709 2.635 0.366 1.769 -0.1709 2.635 2.8521 -0.3879 2.042 0.4221 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 8 9 10 10 11 13 13 14 15 17 17 19 20 21 25 26 27 12 13 12 14 9 11 15 19 20 21 14 25 26 22 23 24 23 24 22 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 654 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38006000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE00B2CFB208140AAC0324F24C70C3F8A0652A3848983D366CD80C26B2E4B59B863B28E4C011E8E98798D8228E20000000000401004000000000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] 2-methylsulfonylbenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylsulfonylbenzoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] 2-methylsulfonylbenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] 2-methylsulfonylbenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] 2-methylsulfonylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-mesylbenzoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H15NO4S2/c1-28(24,25)19-9-5-2-6-16(19)21(23)26-15-12-10-14(11-13-15)20-22-17-7-3-4-8-18(17)27-20/h2-13H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UOCJZAYMLODFQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.04425031 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H15NO4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)C1=CC=CC=C1C(=O)OC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)C1=CC=CC=C1C(=O)OC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.04425031 28 0 0 0 0 0 0 0 1 -1