2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate

C5H4NO4S- — CID 7058998

IUPAC2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C([O-])CN1C(=O)CSC1=O
InChIInChI=1S/C5H5NO4S/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)/p-1
InChIKeyWHBNKGILKCASDH-UHFFFAOYSA-M
MW174.16 g/mol
LogP-1.57
Rot. Bonds2

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

2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 7058998) has the molecular formula C5H4NO4S- and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate
PubChem CID7058998
Molecular FormulaC5H4NO4S-
Molecular Weight174.16 g/mol
Exact Mass173.99
IUPAC Name2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C([O-])CN1C(=O)CSC1=O
InChIInChI=1S/C5H5NO4S/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)/p-1
InChIKeyWHBNKGILKCASDH-UHFFFAOYSA-M
XLogP-1.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
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 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate (CID 7058998) is 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate is O=C([O-])CN1C(=O)CSC1=O.
What is the InChIKey of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is WHBNKGILKCASDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO4S/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)/p-1.
What are the key properties of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate?
2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 174.16 g/mol, XLogP of -1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 7058998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).