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

C19H16N2O6S — CID 43863717

IUPAC2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCc1ccc(N2C(=O)SC(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-10-2-5-12(6-3-10)21-17(24)15(28-19(21)27)9-16(23)20-11-4-7-13(18(25)26)14(22)8-11/h2-8,15,22H,9H2,1H3,(H,20,23)(H,25,26)
InChIKeyFMZHLIFGKQALEO-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.00
Rot. Bonds5

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

2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 43863717) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID43863717
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCc1ccc(N2C(=O)SC(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-10-2-5-12(6-3-10)21-17(24)15(28-19(21)27)9-16(23)20-11-4-7-13(18(25)26)14(22)8-11/h2-8,15,22H,9H2,1H3,(H,20,23)(H,25,26)
InChIKeyFMZHLIFGKQALEO-UHFFFAOYSA-N
XLogP3.00
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_D(3)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-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 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 43863717) is 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is Cc1ccc(N2C(=O)SC(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1.
What is the InChIKey of 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is FMZHLIFGKQALEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-10-2-5-12(6-3-10)21-17(24)15(28-19(21)27)9-16(23)20-11-4-7-13(18(25)26)14(22)8-11/h2-8,15,22H,9H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 400.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 43863717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).