52892809 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 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 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 4 5 6 6 7 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 21 22 22 22 23 25 25 26 26 27 28 29 29 29 8 9 11 24 20 22 24 28 8 10 8 11 12 10 13 14 15 16 30 18 31 19 32 17 33 17 34 35 19 36 37 23 25 23 26 28 24 38 39 40 27 41 27 42 43 29 44 45 46 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 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 4.6783 6.2619 6.7619 7.7619 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 6.2619 6.2619 6.7619 6.7619 5.2619 5.2619 4.7619 6.7619 6.2619 6.4519 2.866 2.866 8.0719 8.0719 8.8819 1.4631 1.4631 5.7869 5.7869 7.3819 4.9519 4.9519 4.1419 5.7249 5.9519 6.7988 4.6349 2.0981 -0.5 1.232 -3.9641 3.0254 3.8301 3.8301 4.3301 3.3301 2.9641 4.6962 4.8301 2.8301 2.9641 4.6962 3.8301 4.3301 3.3301 -1.366 -3.0981 0.366 -2.232 1.232 -1.366 -3.0981 -2.232 -3.9641 -4.8301 5.2331 5.4501 2.2101 2.4272 5.2331 3.8301 4.6401 3.0201 0.7646 -0.0325 -2.232 -0.8291 -3.635 -2.232 -4.5201 -5.3671 -5.1401 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 9 9 10 11 12 13 14 15 16 18 20 20 21 21 25 26 8 9 8 10 11 12 10 13 14 15 16 18 19 17 17 19 23 25 23 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 585 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC03A4F24C0283F8A0652A3848983D766CD80D26B2E4B59F863B28E6C011EAE9879AC8B08E00000100000801000000020000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-(3-acetylphenoxy)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-acetylphenoxy)acetic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-(3-acetylphenoxy)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-(3-acetylphenoxy)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-(3-ethanoylphenoxy)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-acetylphenoxy)acetic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H17NO4S/c1-15(25)16-7-6-8-17(13-16)27-14-22(26)28-20-11-4-2-9-18(20)23-24-19-10-3-5-12-21(19)29-23/h2-13H,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MVUAFOXTNVUNRQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.08782920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H17NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC(=CC=C1)OCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC(=CC=C1)OCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 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 2021.05.07 403.08782920 29 0 0 0 0 0 0 0 1 -1