56548143 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 16 8 8 8 8 8 7 7 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 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 16 16 17 17 18 18 18 19 19 20 21 22 23 23 23 25 26 27 27 28 28 29 22 24 15 23 14 15 26 29 25 10 13 14 21 24 24 25 43 11 15 30 12 31 32 13 16 17 18 19 33 20 34 21 35 36 20 37 38 22 39 40 41 42 26 27 28 44 29 45 46 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 10 7 11 15 30 3 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 6.2809 6.7619 4.3211 6.7619 9.6992 7.0258 4.6783 7.2297 8.0414 5.2619 4.6783 3.732 3.732 4.9889 6.2619 2.866 2.866 5.9674 2 2 6.2781 5.6917 7.7619 7.2314 7.9386 8.7487 8.7504 9.702 10.2884 5.5436 5.2156 4.4272 2.866 2.866 6.5812 5.988 1.4631 1.4631 5.0717 7.7619 8.3819 7.7619 8.6074 8.2494 9.8946 10.9084 -1.1829 4.2131 0.8475 2.4811 -2.7291 -2.8617 2.5424 0.1277 -1.4586 3.3471 4.1518 3.8471 2.8471 1.5918 3.3471 4.3471 2.3471 1.3856 3.8471 2.8471 0.4351 -0.3749 4.2131 -0.8723 -2.4534 -3.0397 -4.0397 -4.3471 -3.5371 2.7948 4.4611 4.7187 4.9671 1.7271 1.473 2.0053 4.1571 2.5371 -0.376 3.5931 4.2131 4.8331 -1.2055 -4.405 -4.9364 -3.536 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 10 12 12 13 16 17 19 21 26 27 28 22 24 26 29 21 24 15 13 16 17 19 20 20 22 27 28 29 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 648 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162C4800030000000000000005801F000001E04100000000C2CE5DE06B3DD93C81448AC03ADF2FC0282F8A9652A39098815FE6CC88E263AE4FDBF873928ECC713D8E9A798DFA39E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-[2-[2-(furan-2-carbonylamino)thiazol-4-yl]acetyl]indoline-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-[[2-furanyl(oxo)methyl]amino]-4-thiazolyl]-1-oxoethyl]-2,3-dihydroindole-2-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-[2-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]-2,3-dihydroindole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-[2-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]-2,3-dihydroindole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-[2-[2-(furan-2-ylcarbonylamino)-1,3-thiazol-4-yl]ethanoyl]-2,3-dihydroindole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-(2-furoylamino)thiazol-4-yl]acetyl]indoline-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17N3O5S/c1-27-19(26)15-9-12-5-2-3-6-14(12)23(15)17(24)10-13-11-29-20(21-13)22-18(25)16-7-4-8-28-16/h2-8,11,15H,9-10H2,1H3,(H,21,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RYWISBRDTCGXPU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.08889182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.08889182 29 1 0 1 0 0 0 0 1 -1