70052076 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 16 8 8 8 7 6 6 6 6 6 6 6 1 1 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 9 9 9 11 11 12 12 12 6 8 10 12 11 22 10 6 7 17 9 13 8 10 14 15 16 11 18 19 20 21 23 24 25 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 5 9 13 3 1 7 5 8 10 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 5.9543 2.9511 8.9086 3.4863 5.4543 6.2633 4.6453 4.9543 7.2144 3.6942 7.9575 2 6.7017 4.5483 5.0191 4.3478 5.4543 6.9233 7.7029 8.2486 7.4689 9.3693 1.8084 1.4103 2.1916 1.1191 0.5282 0.2192 -1.1191 -0.4197 0.1681 0.1681 1.1191 -0.141 -0.141 0.5282 0.2192 0.6065 -0.4443 1.7357 1.248 -1.0397 -0.6884 -0.5227 1.0756 0.9099 0.634 0.8088 0.0276 -0.3705 3 3 6 7 9 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 165 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000828E5C006820802C00608080000900800000000400010000081880000021000200020054000021000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-hydroxyethyl)thiazolidine-4-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyethyl)-4-thiazolidinecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-hydroxyethyl)-1,3-thiazolidine-4-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-hydroxyethyl)-1,3-thiazolidine-4-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-hydroxyethyl)-1,3-thiazolidine-4-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyethyl)thiazolidine-4-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H13NO3S/c1-11-7(10)5-4-12-6(8-5)2-3-9/h5-6,8-9H,2-4H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AWYDEPAWWBOSFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.06161445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H13NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1CSC(N1)CCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1CSC(N1)CCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.06161445 12 2 0 2 0 0 0 0 1 -1