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

C19H18N2O4S — CID 3615552

IUPAC3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIInChI=1S/C19H18N2O4S/c1-11-6-7-15(12(2)8-11)20-16-17(22)21(19(25)26-16)10-13-4-3-5-14(9-13)18(23)24/h3-9,16,20H,10H2,1-2H3,(H,23,24)
InChIKeyKZDBISQQFGPXMJ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.64
Rot. Bonds5

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

3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 3615552) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID3615552
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIInChI=1S/C19H18N2O4S/c1-11-6-7-15(12(2)8-11)20-16-17(22)21(19(25)26-16)10-13-4-3-5-14(9-13)18(23)24/h3-9,16,20H,10H2,1-2H3,(H,23,24)
InChIKeyKZDBISQQFGPXMJ-UHFFFAOYSA-N
XLogP3.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]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 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 3615552) is 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)c(C)c1.
What is the InChIKey of 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is KZDBISQQFGPXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11-6-7-15(12(2)8-11)20-16-17(22)21(19(25)26-16)10-13-4-3-5-14(9-13)18(23)24/h3-9,16,20H,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 370.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 3615552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).