70055086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 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 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 7 8 10 11 9 19 10 6 7 16 8 10 12 9 13 14 15 17 18 20 21 22 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 8 10 12 3 1 7 1 5 9 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 5.9543 2.9511 7.9575 3.4863 5.4543 4.6453 6.2633 4.9543 7.2144 3.6942 2 4.5483 6.7017 5.0191 4.3478 5.4543 6.9233 7.7029 8.5472 1.8084 1.4103 2.1916 1.1191 0.5282 0.5282 -1.1191 -0.4197 0.1681 0.1681 1.1191 -0.141 -0.141 0.2192 -0.4443 0.6065 1.7357 1.248 -1.0397 -0.6884 -0.5227 0.3366 0.8088 0.0276 -0.3705 3 3 6 7 10 9 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 153 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000828E5C006820802C00608080000900800000000400010000081880000021000200020010000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(hydroxymethyl)thiazolidine-4-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(hydroxymethyl)-4-thiazolidinecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylolthiazolidine-4-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H11NO3S/c1-10-6(9)4-3-11-5(2-8)7-4/h4-5,7-8H,2-3H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZQUICERGOIQMBT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.04596439 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H11NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1CSC(N1)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1CSC(N1)CO 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 2021.05.07 177.04596439 11 2 0 2 0 0 0 0 1 -1