4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid

C11H16N2O5S — CID 66238465

IUPAC4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESO=C(CCN1CCSC1=O)NC1COCC1C(=O)O
InChIInChI=1S/C11H16N2O5S/c14-9(1-2-13-3-4-19-11(13)17)12-8-6-18-5-7(8)10(15)16/h7-8H,1-6H2,(H,12,14)(H,15,16)
InChIKeyITJDIVIVUVMBSZ-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.24
Rot. Bonds5

About 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid

4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid (PubChem CID 66238465) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid
PubChem CID66238465
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESO=C(CCN1CCSC1=O)NC1COCC1C(=O)O
InChIInChI=1S/C11H16N2O5S/c14-9(1-2-13-3-4-19-11(13)17)12-8-6-18-5-7(8)10(15)16/h7-8H,1-6H2,(H,12,14)(H,15,16)
InChIKeyITJDIVIVUVMBSZ-UHFFFAOYSA-N
XLogP-0.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid (CID 66238465) is 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid is O=C(CCN1CCSC1=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid?
The InChIKey is ITJDIVIVUVMBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c14-9(1-2-13-3-4-19-11(13)17)12-8-6-18-5-7(8)10(15)16/h7-8H,1-6H2,(H,12,14)(H,15,16).
What are the key properties of 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid?
4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66238465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).