67514796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 11 11 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 1 3 1 4 -1 6 -1 1 1 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 9 11 13 13 14 14 9 10 16 12 13 11 14 15 17 18 19 20 21 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 8 12 13 3 1 10 8 11 14 15 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 5.9543 8.4334 2 7.8456 6.4443 2.9511 3.4863 5.4543 6.2633 4.6453 4.9543 7.2144 6.8511 3.6942 4.5483 5.4543 5.0191 4.3478 7.4059 7.804 7.0228 1.3368 -1.1278 0.4368 -0.3187 -1.3368 0.7459 -0.9014 -0.202 0.3858 0.3858 1.3368 0.6948 -0.4233 0.0767 -0.2266 -0.822 1.9534 1.4657 0.1051 0.8864 1.2844 3 3 9 10 12 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 221 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180623830400000000000000000000000000160000000000000000000000000000000001E04100000000828C5C004820802C00008080000900800000000400010000081880000020000200020000000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-methylthiazolidine-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-methylthiazolidine-2,4-dicarboxylate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-methyl-1,3-thiazolidine-2,4-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-methyl-1,3-thiazolidine-2,4-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-methyl-1,3-thiazolidine-2,4-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-methylthiazolidine-2,4-dicarboxylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H9NO4S.2Na/c1-6(5(10)11)7-3(2-12-6)4(8)9;;/h3,7H,2H2,1H3,(H,8,9)(H,10,11);;/q;2*+1/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DIPSGAYMTYJXPI-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.98911744 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H7NNa2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(NC(CS1)C(=O)[O-])C(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(NC(CS1)C(=O)[O-])C(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.98911744 14 2 0 2 0 0 0 0 3 -1