58757689 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 16 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 27 28 28 28 10 11 6 8 14 27 14 10 12 9 14 29 8 10 13 15 16 17 12 20 21 18 30 19 31 22 32 23 33 19 34 35 25 36 26 37 24 38 24 39 40 26 41 42 28 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 6 2 9 14 29 3 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 4.6783 6.2619 8.2619 8.2619 4.6783 6.7619 6.2619 6.7619 6.2619 5.2619 3.732 3.732 6.7619 7.7619 7.7619 6.7619 5.2619 7.7619 8.2619 2.866 2.866 6.2619 4.7619 5.2619 2 2 9.2619 9.7619 6.1419 6.4519 8.0719 7.3819 4.9519 8.0719 8.8819 2.866 2.866 6.5719 4.1419 4.9519 1.4631 1.4631 9.8445 9.1542 9.2249 10.0719 10.2988 2.9028 0.366 -1.366 0.366 1.2933 -0.5 2.0981 1.232 -1.366 2.0981 2.5981 1.5981 2.9641 -0.5 1.232 -2.232 -1.366 2.9641 2.0981 3.0981 1.0981 -3.0981 -2.232 -3.0981 2.5981 1.5981 -1.366 -2.232 -0.5 3.501 0.6951 -2.232 -0.8291 3.501 2.0981 3.7181 0.4781 -3.635 -2.232 -3.635 2.9081 1.2881 -1.154 -0.7554 -2.542 -2.769 -1.922 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 7 8 9 9 11 11 12 13 15 16 17 18 20 21 22 23 25 10 11 10 12 14 8 13 15 16 17 12 20 21 18 19 22 23 19 25 26 24 24 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C1CA1DE0232CFB2081408AC0324F24C0283F8A0612A3848983D766C980D26B2E4B59F863828E6C011EAE80798C8A08E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenyl-acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenylacetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenyl-ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenyl-acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19NO3S/c1-2-26-23(25)21(16-10-4-3-5-11-16)27-19-14-8-6-12-17(19)22-24-18-13-7-9-15-20(18)28-22/h3-15,21H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DKBWVORLFRPQEU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.10856464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C1=CC=CC=C1)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C1=CC=CC=C1)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 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.10856464 28 1 0 1 0 0 0 0 1 -1