2572725 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 35 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 14 14 16 16 17 17 17 18 9 18 8 15 7 12 10 15 11 10 19 20 10 14 13 15 13 17 21 16 22 18 23 24 25 26 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 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 2 3.7601 7.2144 10.2176 5.7281 7.7496 9.2176 6.2633 4.5691 5.5202 8.9086 10.5266 9.7176 4.2601 7.9575 3.2601 11.4776 2.9511 6.5544 5.7747 9.7176 4.6245 2.8956 11.6692 12.0673 11.286 -0.5146 -0.7934 -0.1545 -0.7455 -1.4928 1.4928 -0.7455 0.1545 -0.2056 -0.5146 0.2056 0.2056 0.7934 0.7455 0.5146 0.7455 0.5146 -0.2056 0.7019 0.5362 1.4134 1.247 1.247 -0.075 0.7062 1.1043 8 8 8 8 8 8 8 8 8 8 2 2 4 4 7 9 11 12 14 16 9 18 7 12 11 14 13 13 16 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 341 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C072380040100000000000000000000000016240000000000000000000000001E000001E0444000001280CA1D602328D90100408AD01A4F24A06830080262A14689839F66CFA0A263AA0B59E83118066C01928EBD7CB40000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(5-bromo-2-thienyl)-2-oxo-ethyl] 5-methylisoxazole-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-3-isoxazolecarboxylic acid [2-(5-bromo-2-thiophenyl)-2-oxoethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(5-bromanylthiophen-2-yl)-2-oxidanylidene-ethyl] 5-methyl-1,2-oxazole-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methylisoxazole-3-carboxylic acid [2-(5-bromo-2-thienyl)-2-keto-ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H8BrNO4S/c1-6-4-7(13-17-6)11(15)16-5-8(14)9-2-3-10(12)18-9/h2-4H,5H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QTYRXDNEKDYHIG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.93574 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H8BrNO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NO1)C(=O)OCC(=O)C2=CC=C(S2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NO1)C(=O)OCC(=O)C2=CC=C(S2)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 97.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.93574 18 0 0 0 0 0 0 0 1 -1