68937173 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 30 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 6 9 11 25 11 6 7 17 8 13 9 11 14 10 15 16 18 19 12 20 21 22 23 24 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 2 5 8 13 3 1 7 5 9 11 14 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 24 25 3.3184 3.5439 6.5472 6.0119 4.0439 3.2349 4.853 2.2839 4.5439 1.5407 5.804 0.5897 3.1379 4.9499 1.7953 2.5749 4.0439 5.1504 4.4791 2.0293 1.2496 0.3981 0 0.7812 7.1368 0 4.7382 4.1473 2.5 3.1994 3.7872 3.7872 3.4782 4.7382 4.1473 3.4782 3.8383 3.1748 3.1748 3.0964 2.9307 2.5794 4.8671 5.3548 4.529 4.6947 4.4279 3.6467 3.2486 3.9557 3 3 6 7 8 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623000400000020000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020000208020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 2-propylthiazolidine-4-carboxylic acid;zinc IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 2-propyl-4-thiazolidinecarboxylic acid;zinc IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 2-propyl-1,3-thiazolidine-4-carboxylic acid;zinc IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 2-propyl-1,3-thiazolidine-4-carboxylic acid;zinc IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 2-propylthiazolidine-4-carboxylic acid;zinc InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C7H13NO2S.Zn/c1-2-3-6-8-5(4-11-6)7(9)10;/h5-6,8H,2-4H2,1H3,(H,9,10); InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ZDDWVIVGIOWARJ-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 238.995842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C7H13NO2SZn Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 240.62862 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCCC1NC(CS1)C(=O)O.[Zn] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCCC1NC(CS1)C(=O)O.[Zn] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 238.995842 12 2 0 2 0 0 0 0 2 1