58291247 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 16 8 8 7 6 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 2 2 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 20 20 21 21 22 22 22 23 24 25 25 26 26 6 7 11 19 19 6 8 6 9 10 8 14 15 12 27 13 28 12 13 29 30 16 31 17 32 17 33 34 19 20 21 23 35 24 36 23 24 25 37 38 26 39 40 41 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 4.6783 9.2619 9.2619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 8.2619 7.7619 7.7619 2.866 2.866 2 2 10.7619 9.7619 11.2619 11.2619 12.7619 12.2619 12.2619 13.7619 14.2619 6.4519 6.4519 8.0719 8.0719 2.866 2.866 1.4631 1.4631 10.9519 10.9519 12.5719 12.5719 14.0719 13.9519 14.8819 1.1708 0.366 -1.366 -0.4387 0.366 0.366 0.866 -0.134 1.232 -0.5 0.366 1.232 -0.5 1.366 -0.634 0.866 -0.134 -0.5 -0.5 0.366 -1.366 -0.5 0.366 -1.366 -0.5 -1.366 1.769 -1.0369 1.769 -1.0369 1.986 -1.254 1.176 -0.444 0.903 -1.903 0.903 -1.903 0.0369 -1.903 -1.366 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 11 14 15 16 18 18 20 21 22 22 6 7 6 8 9 10 8 14 15 12 13 12 13 16 17 17 20 21 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 494 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE0030CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863B28E4C011E8E98798D8328E6000000000000100C000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] 4-vinylbenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethenylbenzoic 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] 4-ethenylbenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] 4-ethenylbenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1,3-benzothiazol-2-yl)phenyl] 4-ethenylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-vinylbenzoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H15NO2S/c1-2-15-7-9-17(10-8-15)22(24)25-18-13-11-16(12-14-18)21-23-19-5-3-4-6-20(19)26-21/h2-14H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AUKZVUVTORIQPU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.08234989 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H15NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC1=CC=C(C=C1)C(=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 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.08234989 26 0 0 0 0 0 0 0 1 -1