54612624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 11 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 1 1 1 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 8 10 12 21 13 22 12 13 8 9 15 11 12 10 13 14 16 17 18 19 20 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 11 12 1 1 9 7 10 13 14 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 3.5929 2.6743 5.4842 0.5897 4.0829 1.1249 3.0929 3.9019 2.2839 2.5929 4.853 4.4897 1.3328 2.1869 3.0929 2.6577 1.9864 5.0445 5.4426 4.6614 5.8486 0 2.6736 5.2902 1.0181 2.0827 0 0.4354 1.1348 1.7226 1.7226 2.6736 2.0316 0.9135 1.4136 1.1102 0.5148 3.2902 2.8025 1.4419 2.2232 2.6212 0.5165 1.8911 6 6 8 9 11 13 1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623820400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,4R)-2-methylthiazolidine-2,4-dicarboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,4R)-2-methylthiazolidine-2,4-dicarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,4R)-2-methylthiazolidine-2,4-dicarboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H9NO4S.Na/c1-6(5(10)11)7-3(2-12-6)4(8)9;/h3,7H,2H2,1H3,(H,8,9)(H,10,11);/q;+1/t3-,6-;/m0./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 HNENRQXUWDXDOL-CGLOMXEHSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 214.014998 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H9NNaO4S+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 214.194729 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1(NC(CS1)C(=O)O)C(=O)O.[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@@]1(N[C@@H](CS1)C(=O)O)C(=O)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 112 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 214.014998 13 2 2 0 0 0 0 0 2 1