3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C6H8NO3S- — CID 7131394

IUPAC3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C([O-])CCN1CCSC1=O
InChIInChI=1S/C6H9NO3S/c8-5(9)1-2-7-3-4-11-6(7)10/h1-4H2,(H,8,9)/p-1
InChIKeyXJXGOBWSTJVANH-UHFFFAOYSA-M
MW174.20 g/mol
LogP-0.70
Rot. Bonds3

About 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 7131394) has the molecular formula C6H8NO3S- and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID7131394
Molecular FormulaC6H8NO3S-
Molecular Weight174.20 g/mol
Exact Mass174.02
IUPAC Name3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C([O-])CCN1CCSC1=O
InChIInChI=1S/C6H9NO3S/c8-5(9)1-2-7-3-4-11-6(7)10/h1-4H2,(H,8,9)/p-1
InChIKeyXJXGOBWSTJVANH-UHFFFAOYSA-M
XLogP-0.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 7131394) is 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is O=C([O-])CCN1CCSC1=O.
What is the InChIKey of 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is XJXGOBWSTJVANH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO3S/c8-5(9)1-2-7-3-4-11-6(7)10/h1-4H2,(H,8,9)/p-1.
What are the key properties of 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 174.20 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 7131394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).