45082514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 7 6 6 6 6 6 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 7 8 9 18 10 19 10 6 7 15 8 10 11 9 12 13 14 16 17 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 5 8 10 11 1 1 7 1 5 9 12 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 5.5929 7.5961 2.5896 3.1249 5.0929 4.2839 5.9019 4.5929 6.853 3.3328 4.1869 5.9989 4.6577 3.9864 5.0929 6.5619 7.3415 8.1858 2 1.1191 0.5282 0.5282 -1.1191 -0.4197 0.1681 0.1681 1.1191 -0.141 -0.141 -0.4443 -0.4443 1.7357 1.248 -1.0397 -0.6884 -0.5227 0.3366 0.3366 6 6 6 7 10 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000828E5C006800802C00208080000900800000000400010000081880000021000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,4R)-2-(hydroxymethyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,4R)-2-(hydroxymethyl)-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,4<I>R</I>)-2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,4R)-2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,4R)-2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,4R)-2-methylolthiazolidine-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H9NO3S/c7-1-4-6-3(2-10-4)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MYNHZTBPRLMLMR-IUYQGCFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.03031432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H9NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(NC(S1)CO)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H](N[C@H](S1)CO)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.03031432 10 2 2 0 0 0 0 0 1 1