5940036 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 48 49 50 51 52 16 8 8 8 8 8 8 8 7 7 6 6 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 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 16 17 18 21 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 32 14 18 16 24 19 26 20 27 17 19 20 25 32 14 15 17 15 35 36 12 13 16 33 14 19 15 20 21 18 23 22 34 24 37 25 38 39 28 29 40 41 30 42 43 31 44 45 46 47 48 49 50 32 51 52 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 11 12 13 16 33 3 1 18 1 17 23 25 38 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 48 49 50 51 52 7.127 3.4782 6.1808 3.5827 7.4376 4.4487 2.7166 10.2051 6.1808 5.3147 4.4487 5.3147 4.4487 6.1808 5.3147 3.5827 7.127 7.7106 5.3147 3.5827 2.6691 2 8.7106 2.5 9.2106 6.1808 2.7166 8.8038 7.0468 2.7166 9.547 10.413 3.9118 2.5402 5.8517 4.7778 1.3834 9.0206 2.2478 5.5702 5.9687 2.1061 2.5046 8.1974 6.7368 7.5837 7.3568 3.3366 2.7166 2.0966 9.4822 10.9794 -0.5547 -1.7445 -2.25 2.25 2.0053 -2.25 0.75 -0.7206 0.75 2.25 -0.25 -0.75 0.75 -0.25 1.25 -0.75 1.0547 0.25 -1.75 1.25 -0.3433 -1.0864 0.25 -1.9524 -0.616 -3.25 2.75 -1.5296 -3.75 3.75 -2.1987 -1.6987 0.06 0.2632 2.56 2.56 -1.0216 0.7869 -2.5188 -3.1423 -3.8326 2.8577 2.1674 -1.6585 -4.2869 -4.06 -3.2131 3.75 4.37 3.75 -2.8153 -1.9509 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 1 1 2 2 8 8 9 9 11 16 17 21 22 25 28 31 14 18 16 24 25 32 14 17 16 21 18 22 24 28 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 910 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B380040000000000000000000000000016244800020000000000000004001E000001E04100000000D04A1D002330C834004488802A9D2D8008208006420100888010608C88C263284351A821920A4C11308A9C7CBEE388E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl (2Z)-5-amino-7-(2-furyl)-2-(2-furylmethylene)-3-oxo-7H-thiazolo[3,2-a]pyridine-6,8-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-5-amino-7-(2-furanyl)-2-(2-furanylmethylidene)-3-oxo-7H-thiazolo[3,2-a]pyridine-6,8-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl (2<I>Z</I>)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7<I>H</I>-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl (2Z)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl (2Z)-5-azanyl-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxidanylidene-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-5-amino-2-(2-furfurylidene)-7-(2-furyl)-3-keto-7H-thiazolo[3,2-a]pyridine-6,8-dicarboxylic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N2O7S/c1-3-28-21(26)16-15(13-8-6-10-31-13)17(22(27)29-4-2)20-24(18(16)23)19(25)14(32-20)11-12-7-5-9-30-12/h5-11,15H,3-4,23H2,1-2H3/b14-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QRJQWUOFHYSSJS-KAMYIIQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.09912215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(N2C(=C(C1C3=CC=CO3)C(=O)OCC)SC(=CC4=CC=CO4)C2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(N2C(=C(C1C3=CC=CO3)C(=O)OCC)S/C(=C\C4=CC=CO4)/C2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 151 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.09912215 32 1 0 1 1 1 0 0 1 -1