4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid

C12H10N2O5S — CID 652323

IUPAC4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)CSC1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H10N2O5S/c15-9(5-14-10(16)6-20-12(14)19)13-8-3-1-7(2-4-8)11(17)18/h1-4H,5-6H2,(H,13,15)(H,17,18)
InChIKeyOKHOEBXGXWTJHP-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.02
Rot. Bonds4

About 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid

4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid (PubChem CID 652323) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid
PubChem CID652323
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)CSC1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H10N2O5S/c15-9(5-14-10(16)6-20-12(14)19)13-8-3-1-7(2-4-8)11(17)18/h1-4H,5-6H2,(H,13,15)(H,17,18)
InChIKeyOKHOEBXGXWTJHP-UHFFFAOYSA-N
XLogP1.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid 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 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid (CID 652323) is 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid is O=C(CN1C(=O)CSC1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid?
The InChIKey is OKHOEBXGXWTJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c15-9(5-14-10(16)6-20-12(14)19)13-8-3-1-7(2-4-8)11(17)18/h1-4H,5-6H2,(H,13,15)(H,17,18).
What are the key properties of 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid?
4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid has a molecular weight of 294.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 652323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).