4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid

C10H6N2O4S — CID 56668520

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid
SMILESO=C1NC(=O)/C(=N/c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C10H6N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-5(2-4-6)9(14)15/h1-4H,(H,14,15)(H,12,13,16)/b11-8-
InChIKeyPUYQOTXOCXAMHG-FLIBITNWSA-N
MW250.23 g/mol
LogP1.40
Rot. Bonds2

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

4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid (PubChem CID 56668520) has the molecular formula C10H6N2O4S and a molecular weight of 250.23 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid
PubChem CID56668520
Molecular FormulaC10H6N2O4S
Molecular Weight250.23 g/mol
Exact Mass250.00
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid
SMILESO=C1NC(=O)/C(=N/c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C10H6N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-5(2-4-6)9(14)15/h1-4H,(H,14,15)(H,12,13,16)/b11-8-
InChIKeyPUYQOTXOCXAMHG-FLIBITNWSA-N
XLogP1.40
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid (CID 56668520) is 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid is O=C1NC(=O)/C(=N/c2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid?
The InChIKey is PUYQOTXOCXAMHG-FLIBITNWSA-N. The full InChI is InChI=1S/C10H6N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-5(2-4-6)9(14)15/h1-4H,(H,14,15)(H,12,13,16)/b11-8-.
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid?
4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid has a molecular weight of 250.23 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid is sourced from PubChem (CID 56668520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).