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

C11H9NO4S — CID 2049608

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyMCOAUWGCLSIVNL-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.58
Rot. Bonds3

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

4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid (PubChem CID 2049608) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
PubChem CID2049608
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyMCOAUWGCLSIVNL-UHFFFAOYSA-N
XLogP1.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+/-)(2S,5S)-3-(4-(4-Carboxyphenyl)butyl)-2-heptyl-4-oxo-5-thiazolidine
CID 449532
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 44561595
3-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2793381
L-644,698
CID 9908595
4-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 3235649
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
4-(pyrrolidin-1-ylmethyl)benzoic Acid
CID 1092976
4-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid
CID 4962200
4-((2,5-Dioxopyrrolidin-1-yl)methyl)benzoic acid
CID 16226831
Nesosteine
CID 158613
(R)-4-[3-(1-Carboxy-2-phenyl-ethyl)-4-oxo-2-thioxo-thiazolidin-5(Z)-ylidenemethyl]-benzoic acid
CID 1590671
4-[(E)-[3-[(1R)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1590673

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid (CID 2049608) is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The InChIKey is MCOAUWGCLSIVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 2049608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).