60404898 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 8 8 8 7 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 6 7 7 7 8 8 8 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 22 23 23 23 24 24 24 9 10 12 13 16 24 12 9 11 7 8 25 26 9 27 28 12 29 30 11 14 15 16 18 20 31 21 32 19 19 22 23 22 33 34 21 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 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 4.6783 9.2619 8.2619 7.7619 4.6783 6.7619 6.2619 7.7619 5.2619 3.732 3.732 8.2619 9.7619 2.866 2.866 9.2619 10.7619 10.7619 9.7619 2 2 11.2619 11.2619 7.7619 6.1793 6.8695 6.8445 6.1542 8.3445 7.6542 2.866 2.866 11.0719 9.4519 1.4631 1.4631 11.8819 10.7249 11.5719 11.7988 7.2249 7.4519 8.2988 2.9028 0.366 -1.366 -0.5 1.2933 1.232 2.0981 1.232 2.0981 2.5981 1.5981 0.366 -0.5 3.0981 1.0981 -1.366 -2.232 -0.5 -2.232 2.5981 1.5981 -1.366 -3.0981 -2.232 1.02 0.6215 2.3101 2.7087 1.4441 1.8426 3.7181 0.4781 0.0369 -2.769 2.9081 1.2881 -1.366 -3.4081 -3.635 -2.7881 -1.922 -2.769 -2.542 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 10 11 13 13 14 15 16 17 17 18 20 9 10 9 11 11 14 15 16 18 20 21 19 19 22 22 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 419 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 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0232CFB2081408AC0324F24C0083F8A0612A3848983D36EC980D26B2E4B19B863A2AE4C011EAE80798D1120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxy-4-methyl-phenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butanoic acid (2-methoxy-4-methylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxy-4-methylphenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxy-4-methylphenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxy-4-methyl-phenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butyric acid (2-methoxy-4-methyl-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19NO3S/c1-13-10-11-15(16(12-13)22-2)23-19(21)9-5-8-18-20-14-6-3-4-7-17(14)24-18/h3-4,6-7,10-12H,5,8-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AIAKLRHHGWNVRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.10856464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)OC(=O)CCCC2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)OC(=O)CCCC2=NC3=CC=CC=C3S2)OC 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 2021.05.07 341.10856464 24 0 0 0 0 0 0 0 1 -1