59075687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 8 -1 10 -1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 10 10 10 8 10 7 8 9 19 9 6 8 15 7 9 11 12 13 14 16 17 18 6 6 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 5 7 9 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6.4897 5.5929 2.5896 3.1249 5.0929 4.2839 4.5929 5.9019 3.3328 7.4842 4.1869 4.6577 3.9864 6.4916 5.0929 8.1008 7.549 7.4194 2 -0.624 1.1361 0.5451 -1.1022 -0.4028 0.185 1.1361 0.185 -0.124 -0.5195 -0.4273 1.7527 1.265 0.3766 -1.0228 -0.4547 -1.1361 0.0971 0.3535 3 6 9 -2 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000200000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C002080800009008000000004000100000818800000200002000200040000010001000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;thiazolidin-2-ide-4-carboxylic acid;yttrium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;4-thiazolidin-2-idecarboxylic acid;yttrium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;1,3-thiazolidin-2-ide-4-carboxylic acid;yttrium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;1,3-thiazolidin-2-ide-4-carboxylic acid;yttrium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;1,3-thiazolidin-2-ide-4-carboxylic acid;yttrium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;thiazolidin-2-ide-4-carboxylic acid;yttrium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H6NO2S.CH3.Y/c6-4(7)3-1-8-2-5-3;;/h2-3,5H,1H2,(H,6,7);1H3;/q2*-1; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RWMYTEGTHVVVQG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.941238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H9NO2SY-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.10 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [CH3-].C1C(N[CH-]S1)C(=O)O.[Y] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [CH3-].C1C(N[CH-]S1)C(=O)O.[Y] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.941238 10 1 0 1 0 0 0 0 3 -1