4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid

C14H16N2O4S — CID 104697911

IUPAC4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid
SMILESCN(C(=O)CCN1CCSC1=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-15(11-4-2-10(3-5-11)13(18)19)12(17)6-7-16-8-9-21-14(16)20/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyLDIFKMQSWIAEQF-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.91
Rot. Bonds5

About 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid

4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid (PubChem CID 104697911) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid
PubChem CID104697911
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid
SMILESCN(C(=O)CCN1CCSC1=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-15(11-4-2-10(3-5-11)13(18)19)12(17)6-7-16-8-9-21-14(16)20/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyLDIFKMQSWIAEQF-UHFFFAOYSA-N
XLogP1.91
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]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

Related Compounds

4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
Benzoic acid, 4-(diethylamino)-
CID 79480
4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
CID 233538
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
4-((3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)amino)benzoic acid
CID 1354855
4-(1,1-Dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 6625011
4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid
CID 86925
(Z)-4-(2-(2,4-dioxothiazolidin-5-ylidene)acetamido)benzoic acid
CID 1383563
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
4-[Acetyl(benzyl)amino]benzoic acid
CID 660409
4-((Z)-4-oxo-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-3-yl)benzoic acid
CID 1230240
4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321801

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid (CID 104697911) is 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid is CN(C(=O)CCN1CCSC1=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid?
The InChIKey is LDIFKMQSWIAEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-15(11-4-2-10(3-5-11)13(18)19)12(17)6-7-16-8-9-21-14(16)20/h2-5H,6-9H2,1H3,(H,18,19).
What are the key properties of 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid?
4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 104697911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).