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

C18H16N2O4S — CID 3446167

IUPAC4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESCc1ccc(N2C(=O)SC(Nc3ccc(C(=O)O)cc3)C2=O)cc1C
InChIInChI=1S/C18H16N2O4S/c1-10-3-8-14(9-11(10)2)20-16(21)15(25-18(20)24)19-13-6-4-12(5-7-13)17(22)23/h3-9,15,19H,1-2H3,(H,22,23)
InChIKeyVQWJATGQWFIUOU-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.64
Rot. Bonds4

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

4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (PubChem CID 3446167) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
PubChem CID3446167
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESCc1ccc(N2C(=O)SC(Nc3ccc(C(=O)O)cc3)C2=O)cc1C
InChIInChI=1S/C18H16N2O4S/c1-10-3-8-14(9-11(10)2)20-16(21)15(25-18(20)24)19-13-6-4-12(5-7-13)17(22)23/h3-9,15,19H,1-2H3,(H,22,23)
InChIKeyVQWJATGQWFIUOU-UHFFFAOYSA-N
XLogP3.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]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-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The IUPAC name of 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (CID 3446167) is 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is Cc1ccc(N2C(=O)SC(Nc3ccc(C(=O)O)cc3)C2=O)cc1C.
What is the InChIKey of 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The InChIKey is VQWJATGQWFIUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-10-3-8-14(9-11(10)2)20-16(21)15(25-18(20)24)19-13-6-4-12(5-7-13)17(22)23/h3-9,15,19H,1-2H3,(H,22,23).
What are the key properties of 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 3446167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).