(2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate

C5H6NO4S- — CID 7062204

IUPAC(2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate
SMILESO=C([O-])[C@@H]1CS[C@H](C(=O)[O-])[NH2+]1
InChIInChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/p-1/t2-,3+/m0/s1
InChIKeyDAXBISKSIDBYEU-STHAYSLISA-M
MW176.17 g/mol
LogP-4.51
Rot. Bonds2

About (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate

(2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate (PubChem CID 7062204) has the molecular formula C5H6NO4S- and a molecular weight of 176.17 g/mol. Its IUPAC name is (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate.

Molecular Properties

Compound Name(2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate
PubChem CID7062204
Molecular FormulaC5H6NO4S-
Molecular Weight176.17 g/mol
Exact Mass176.00
IUPAC Name(2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate
SMILESO=C([O-])[C@@H]1CS[C@H](C(=O)[O-])[NH2+]1
InChIInChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/p-1/t2-,3+/m0/s1
InChIKeyDAXBISKSIDBYEU-STHAYSLISA-M
XLogP-4.51
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-4.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-2-cyclohexyl-1,3-thiazolidin-3-ium-4-carboxylate
CID 7853346
(2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7200753
(2R,4R)-2-(4-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6934159
(2R,4S)-2-(4-chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6926441
(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6934774
(2S,4S)-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923941
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415
(2R,4R)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6921402
(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6942941
(2S,4S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923329
2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 4111322
2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 3638055

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate?
The IUPAC name of (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate (CID 7062204) is (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate.
What is the SMILES notation for (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate?
The canonical SMILES for (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate is O=C([O-])[C@@H]1CS[C@H](C(=O)[O-])[NH2+]1.
What is the InChIKey of (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate?
The InChIKey is DAXBISKSIDBYEU-STHAYSLISA-M. The full InChI is InChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/p-1/t2-,3+/m0/s1.
What are the key properties of (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate?
(2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate has a molecular weight of 176.17 g/mol, XLogP of -4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate is sourced from PubChem (CID 7062204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).