70631068 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 16 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 5 5 6 6 6 7 9 9 10 10 11 11 12 13 13 14 15 15 16 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 8 11 7 18 17 22 17 8 12 7 8 10 9 13 17 14 24 12 15 16 14 25 26 19 27 20 28 21 29 30 20 31 32 33 34 35 23 36 37 38 39 40 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 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 4.6783 6.2619 9.2619 7.7619 4.6783 6.2619 6.7619 5.2619 7.7619 6.7619 3.732 3.732 8.2619 7.7619 2.866 2.866 8.2619 6.7619 2 2 6.2619 9.7619 10.7619 6.4519 8.8819 8.0719 2.866 2.866 7.2368 7.2368 1.4631 1.4631 5.7249 5.9519 6.7988 9.1793 9.8695 10.7619 11.3819 10.7619 2.0368 -0.5 -0.5 -1.366 0.4273 1.232 0.366 1.232 0.366 2.0981 1.732 0.7321 1.232 2.0981 2.232 0.2321 -0.5 -1.366 1.732 0.7321 -2.232 -1.366 -1.366 2.635 1.232 2.635 2.8521 -0.3879 -1.7646 -0.9675 2.042 0.4221 -1.922 -2.769 -2.542 -1.5781 -1.9766 -1.986 -1.366 -0.746 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 9 10 11 11 12 13 15 16 19 8 11 8 12 7 10 9 13 14 12 15 16 14 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 406 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D346CD80C27B6E4B59B863968E7E011E8E98798D9628E00000200000801000000040000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-(1,3-benzothiazol-2-yl)-2-ethoxy-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-2-ethoxybenzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-(1,3-benzothiazol-2-yl)-2-ethoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-(1,3-benzothiazol-2-yl)-2-ethoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-(1,3-benzothiazol-2-yl)-2-ethoxy-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-2-ethoxy-benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO3S/c1-3-21-16-12(8-7-9-13(16)18(20)22-4-2)17-19-14-10-5-6-11-15(14)23-17/h5-11H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GVXPKLJVCSUNPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.09291458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC=C1C(=O)OCC)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=CC=C1C(=O)OCC)C2=NC3=CC=CC=C3S2 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 2021.05.07 327.09291458 23 0 0 0 0 0 0 0 1 -1