55515347 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 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 20 22 24 25 25 25 26 27 27 28 28 29 22 23 15 21 25 21 26 29 24 10 13 15 20 23 23 24 40 11 30 31 12 32 33 13 14 16 17 34 18 19 35 19 21 20 36 37 38 22 39 26 41 42 43 27 28 44 29 45 46 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 8.879 6.9192 2.866 3.732 11.3485 9.6239 7.2764 9.8278 10.6395 7.86 7.2764 6.3301 6.3301 5.4641 7.587 5.4641 4.5981 8.5655 4.5981 8.8762 3.732 8.2898 9.8295 10.5367 2 11.3468 12.2973 12.8865 12.3001 8.3208 8.3208 7.8137 7.0253 5.4641 5.4641 9.1793 8.5861 4.0611 7.6698 11.2055 2.31 1.4631 1.69 12.4878 13.5065 12.4927 -1.6829 0.3475 3.3471 4.8471 -4.5397 -3.3617 2.0424 -0.3723 -1.9586 2.8471 3.6518 3.3471 2.3471 3.8471 1.0918 1.8471 3.3471 0.8856 2.3471 -0.0649 3.8471 -0.8749 -1.3723 -2.9534 3.8471 -3.5397 -3.2291 -4.0371 -4.8471 2.4324 3.2618 3.9611 4.2187 4.4671 1.2271 0.973 1.5053 2.0371 -0.876 -1.7055 4.384 4.1571 3.3102 -2.6391 -4.036 -5.4364 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 12 12 13 14 16 17 20 26 27 28 22 23 26 29 20 23 13 14 16 17 19 19 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 00000371E07B3800400000000000000000000000000162C4800030000000000000005801F000001E04100000000C0CE5DE06B3DD93C81448AC03ADF2FC0282F8A9652A39098815FE6CC88E263AE4FDBF873928ECC713D8E9A798DFE39E08000200000200001000040000040000000000000000 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-5-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-5-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-5-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-5-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-5-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-5-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17N3O5S/c1-27-19(26)13-4-5-15-12(9-13)6-7-23(15)17(24)10-14-11-29-20(21-14)22-18(25)16-3-2-8-28-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RLVABUMJXJBFSF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 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)C1=CC2=C(C=C1)N(CC2)C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC2=C(C=C1)N(CC2)C(=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 0 0 0 0 0 0 0 1 -1