68867105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 11 11 8 9 10 19 10 12 23 12 7 9 16 8 10 13 14 15 17 18 12 20 21 22 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 10 13 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 22 23 3.5929 0.5897 1.1249 3.1002 2.2341 3.0929 2.2839 2.5929 3.9019 1.3328 1.3681 2.2341 2.1869 2.6577 1.9864 3.0929 4.2119 4.4683 0 1.6781 0.8312 1.0581 3.6371 2.2382 1.6473 0 6.3548 4.8548 0.6994 1.2872 2.2382 1.2872 0.9781 6.3548 5.8548 0.6748 2.8548 2.3671 0.0794 0.7502 1.5393 1.4557 6.8918 6.6648 5.8179 6.0448 3 7 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C002080800009008000000004000100000818800000200002000200040000010001000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethanoic acid;1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;thiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H7NO2S.C2H4O2/c6-4(7)3-1-8-2-5-3;1-2(3)4/h3,5H,1-2H2,(H,6,7);1H3,(H,3,4) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RLAJABUXJGNFLL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.04087901 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H11NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)O.C1C(NCS1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)O.C1C(NCS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.04087901 12 1 0 1 0 0 0 0 2 -1