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'}

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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).