60564577 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 8 8 7 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 4 5 6 6 7 7 8 9 9 9 10 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 24 24 24 7 10 11 13 12 16 19 24 16 8 10 8 14 15 11 16 17 12 18 25 26 19 27 28 20 29 21 30 22 31 23 32 33 34 21 35 36 23 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 4.6783 6.7619 6.7619 4.7619 8.2619 4.6783 3.732 3.732 8.2619 5.2619 7.7619 6.2619 6.2619 2.866 2.866 7.7619 9.2619 8.2619 5.2619 2 2 9.7619 9.2619 3.7619 6.8445 6.1542 6.1542 6.8445 2.866 2.866 9.5719 7.9519 5.3695 4.6793 1.4631 1.4631 10.3819 9.5719 3.7619 3.1419 3.7619 2.4698 -0.933 0.799 -2.6651 1.6651 0.8603 2.1651 1.1651 -0.067 1.6651 -0.933 1.6651 -1.799 2.6651 0.6651 0.799 -0.067 -1.799 -1.799 2.1651 1.1651 -0.933 -1.799 -2.6651 1.8771 2.2756 -2.4096 -2.0111 3.2851 0.0451 0.4699 -2.336 -1.1885 -1.587 2.4751 0.8551 -0.933 -2.336 -2.0451 -2.6651 -3.2851 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 9 9 11 14 15 17 18 20 22 7 10 8 10 8 14 15 11 17 18 20 21 22 23 21 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 409 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0483F8A0652A3848983D366CD80F27B6E4B59B873968E5E011FAE98798C8208E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyethoxy)benzoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyethoxy)benzoic acid 1,3-benzothiazol-2-ylmethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO4S/c1-21-10-11-22-15-8-4-2-6-13(15)18(20)23-12-17-19-14-7-3-5-9-16(14)24-17/h2-9H,10-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OSBZPVMZVLALPI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.08782920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC1=CC=CC=C1C(=O)OCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC1=CC=CC=C1C(=O)OCC2=NC3=CC=CC=C3S2 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 2021.05.07 343.08782920 24 0 0 0 0 0 0 0 1 -1