4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid

C13H12N2O5S — CID 18807707

IUPAC4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)cc1)C1SC(=O)NC1=O
InChIInChI=1S/C13H12N2O5S/c1-6(9-11(17)15-13(20)21-9)10(16)14-8-4-2-7(3-5-8)12(18)19/h2-6,9H,1H3,(H,14,16)(H,18,19)(H,15,17,20)
InChIKeyJGPGESGJZLBZQZ-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.31
Rot. Bonds4

About 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid

4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid (PubChem CID 18807707) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid
PubChem CID18807707
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)cc1)C1SC(=O)NC1=O
InChIInChI=1S/C13H12N2O5S/c1-6(9-11(17)15-13(20)21-9)10(16)14-8-4-2-7(3-5-8)12(18)19/h2-6,9H,1H3,(H,14,16)(H,18,19)(H,15,17,20)
InChIKeyJGPGESGJZLBZQZ-UHFFFAOYSA-N
XLogP1.31
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]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

Related Compounds

2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-phenylpropanamide
CID 18807696
4-[2-(oxan-4-yl)propanoylamino]benzoic acid
CID 120684653
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
N-(3-chlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164531
4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid
CID 7019942
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[2-(4-fluorophenoxy)propanoylamino]benzoic acid
CID 21367225
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid (CID 18807707) is 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid is CC(C(=O)Nc1ccc(C(=O)O)cc1)C1SC(=O)NC1=O.
What is the InChIKey of 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid?
The InChIKey is JGPGESGJZLBZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-6(9-11(17)15-13(20)21-9)10(16)14-8-4-2-7(3-5-8)12(18)19/h2-6,9H,1H3,(H,14,16)(H,18,19)(H,15,17,20).
What are the key properties of 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid?
4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid has a molecular weight of 308.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 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-5-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 18807707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).