68279194 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 14 14 15 16 18 18 19 20 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 17 18 7 10 11 20 13 26 11 17 19 8 9 11 27 28 29 30 31 32 13 14 15 16 17 15 16 33 34 35 19 21 22 25 36 37 23 38 24 39 24 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 44 45 46 47 4.6783 9.2619 11.2619 8.2619 9.7619 4.6783 9.7619 10.6279 8.8958 8.2619 10.2619 6.2619 7.7619 7.7619 6.7619 6.7619 5.2619 3.732 3.732 11.7619 2.866 2.866 2 2 12.7619 7.7619 10.9379 11.1648 10.3179 8.5858 8.3589 9.2058 8.0719 6.4519 6.4519 11.1793 11.8695 2.866 2.866 1.4631 1.4631 12.7619 13.3819 12.7619 8.2988 7.4519 7.2249 0.8047 0 -1.732 1.732 -2.5981 -0.8047 -0.866 -0.366 -1.366 -0 -1.732 -0 0.866 -0.866 0.866 -0.866 -0 0.5 -0.5 -2.5981 1 -1 0.5 -0.5 -2.5981 2.5981 -0.903 -0.056 0.1709 -0.8291 -1.676 -1.903 -1.403 1.403 -1.403 -2.8101 -3.2087 1.62 -1.62 0.81 -0.81 -3.2181 -2.5981 -1.9781 2.9081 3.135 2.2881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 10 10 12 12 13 14 18 18 19 21 22 23 17 18 17 19 13 14 15 16 15 16 19 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 486 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 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C4CA1DE0232CFB2081408AC0324F24C0283F8A0612A3848983D76EC980D26A2E4B19F86382AE4C011EAE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpropanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21NO4S/c1-5-24-19(22)20(2,3)25-15-11-10-13(12-16(15)23-4)18-21-14-8-6-7-9-17(14)26-18/h6-12H,5H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UPICVMPMBLZART-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.11912932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)(C)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)(C)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.11912932 26 0 0 0 0 0 0 0 1 -1