7936332 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 16 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 2 2 3 4 4 5 5 5 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 20 20 21 21 22 22 23 23 24 6 7 9 19 19 6 8 6 9 10 8 11 12 13 14 25 16 26 17 27 15 28 15 29 30 17 31 32 19 20 21 22 33 23 34 24 35 24 36 37 1 1 1 1 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 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 4.6783 6.2619 7.7619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 2.866 2.866 7.7619 7.7619 8.2619 2 2 6.2619 6.7619 6.7619 5.2619 6.2619 4.7619 5.2619 6.4519 2.866 2.866 8.0719 8.0719 8.8819 1.4631 1.4631 7.3819 4.9519 6.5719 4.1419 4.9519 2.9028 0.366 -0.5 1.2933 2.0981 2.0981 2.5981 1.5981 1.232 2.9641 3.0981 1.0981 1.232 2.9641 2.0981 2.5981 1.5981 -1.366 -0.5 -2.232 -1.366 -3.0981 -2.232 -3.0981 3.501 3.7181 0.4781 0.6951 3.501 2.0981 2.9081 1.2881 -2.232 -0.8291 -3.635 -2.232 -3.635 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 7 8 9 10 11 12 13 14 16 18 18 20 21 22 23 6 7 6 8 9 10 8 11 12 13 14 16 17 15 15 17 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE0030CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863B28E6C011E8E98798C8208E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(1,3-benzothiazol-2-yl)phenyl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(1,3-benzothiazol-2-yl)phenyl] benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(1,3-benzothiazol-2-yl)phenyl] benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(1,3-benzothiazol-2-yl)phenyl] benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H13NO2S/c22-20(14-8-2-1-3-9-14)23-17-12-6-4-10-15(17)19-21-16-11-5-7-13-18(16)24-19/h1-13H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GECVQPKQRZJSEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.06669983 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H13NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.06669983 24 0 0 0 0 0 0 0 1 -1