70091044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 12 12 12 8 9 11 12 10 18 10 11 7 8 17 9 10 13 11 14 15 16 19 20 21 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 9 10 13 3 1 8 1 6 11 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 5.5929 7.5961 2.5896 3.1249 7.0609 5.0929 4.2839 5.9019 4.5929 3.3328 6.853 8.5472 4.1869 5.9989 4.6577 3.9864 5.0929 2 8.3556 9.1368 8.7387 1.1191 0.5282 0.5282 -1.1191 -1.1191 -0.4197 0.1681 0.1681 1.1191 -0.141 -0.141 0.2192 -0.4443 -0.4443 1.7357 1.248 -1.0397 0.3366 -0.3705 0.0276 0.8088 3 6 7 8 10 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C006820802C00608080000900800000000400010000081880000020000200020014000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-methoxycarbonylthiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-methoxycarbonyl-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2-methoxycarbonyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-methoxycarbonyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-methoxycarbonyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-carbomethoxythiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H9NO4S/c1-11-6(10)4-7-3(2-12-4)5(8)9/h3-4,7H,2H2,1H3,(H,8,9)/t3?,4-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JEDDSJIMPIDIGB-SRBOSORUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.02522894 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H9NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1NC(CS1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)[C@@H]1NC(CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.02522894 12 2 1 1 0 0 0 0 1 -1