60564578 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 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 23 23 24 24 24 7 9 10 19 12 16 23 24 19 8 9 8 14 15 10 25 26 13 17 19 13 18 27 20 28 21 29 23 30 31 22 32 22 33 21 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 4.6783 6.7619 7.7619 8.2619 8.2619 4.6783 3.732 3.732 5.2619 6.2619 8.2619 8.2619 7.7619 2.866 2.866 8.2619 9.2619 9.2619 7.7619 2 2 9.7619 7.7619 7.7619 6.8445 6.1542 7.1419 2.866 2.866 8.7368 8.7368 9.5719 9.5719 1.4631 1.4631 10.3819 7.2869 7.2869 7.2249 7.4519 8.2988 4.2018 2.5311 -0.933 -3.5311 3.3971 2.5924 3.8971 2.8971 3.3971 3.3971 1.6651 -0.067 0.799 4.3971 2.3971 -1.799 1.6651 -0.067 2.5311 3.8971 2.8971 0.799 -2.6651 -4.3971 3.6092 4.0077 0.799 5.0171 1.7771 -2.1976 -1.4005 2.202 -0.6039 4.2071 2.5871 0.799 -2.2665 -3.0636 -4.0871 -4.934 -4.7071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 11 11 12 12 14 15 17 18 20 7 9 8 9 8 14 15 13 17 13 18 20 21 22 22 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 409 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 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0483F8A0652A3848983D366CD80F26B2E4B59B873928E4C011FAE987DAC8308E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(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 3-(2-methoxyethoxy)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(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/c1-21-9-10-22-14-6-4-5-13(11-14)18(20)23-12-17-19-15-7-2-3-8-16(15)24-17/h2-8,11H,9-10,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ILWGVOHSGRHYAK-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(=C1)C(=O)OCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC1=CC=CC(=C1)C(=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