79793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 8 11 16 11 7 8 10 11 12 13 9 14 15 1 1 2 2 1 1 2 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 4.2601 5.5202 2 2.894 2.028 3.7601 3.7601 2.9511 3.2601 4.5691 2.894 3.9721 4.3707 3.3249 2.6536 2.3571 2.1744 0.9143 0.9143 -1.8644 -0.3644 0.6356 -0.3644 1.2234 2.1744 1.2234 -0.8644 -0.947 -0.2568 2.791 2.3033 -2.1744 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 228 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180623000600000000000000000000000000160000000000000000000000000000000001E04000800000000C5C0048008030002080C00019018000000004000180000008800000200000000200000000006009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-oxo-2-thioxo-thiazolidin-3-yl)acetic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-oxo-2-sulfanylidene-3-thiazolidinyl)acetic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-keto-2-thioxo-thiazolidin-3-yl)acetic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 JGRMXPSUZIYDRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 190.971085 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H5NO3S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 191.2281 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(=O)N(C(=S)S1)CC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(=O)N(C(=S)S1)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 115 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 190.971085 11 0 0 0 0 0 0 0 1 2