2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid

C6H7NO4S — CID 2793382

IUPAC2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)CSC1=O
InChIInChI=1S/C6H7NO4S/c1-3(5(9)10)7-4(8)2-12-6(7)11/h3H,2H2,1H3,(H,9,10)
InChIKeyKQBJNKYGGJWSCE-UHFFFAOYSA-N
MW189.19 g/mol
LogP0.15
Rot. Bonds2

About 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid

2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid (PubChem CID 2793382) has the molecular formula C6H7NO4S and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid
PubChem CID2793382
Molecular FormulaC6H7NO4S
Molecular Weight189.19 g/mol
Exact Mass189.01
IUPAC Name2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)CSC1=O
InChIInChI=1S/C6H7NO4S/c1-3(5(9)10)7-4(8)2-12-6(7)11/h3H,2H2,1H3,(H,9,10)
InChIKeyKQBJNKYGGJWSCE-UHFFFAOYSA-N
XLogP0.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid?
The IUPAC name of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid (CID 2793382) is 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid?
The canonical SMILES for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid is CC(C(=O)O)N1C(=O)CSC1=O.
What is the InChIKey of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid?
The InChIKey is KQBJNKYGGJWSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4S/c1-3(5(9)10)7-4(8)2-12-6(7)11/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid?
2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid has a molecular weight of 189.19 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoic acid is sourced from PubChem (CID 2793382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).