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

C11H9NO4S — CID 2793381

IUPAC3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-2-1-3-8(4-7)10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyHPHIWARELRGSSC-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.58
Rot. Bonds3

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

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid (PubChem CID 2793381) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
PubChem CID2793381
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-2-1-3-8(4-7)10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyHPHIWARELRGSSC-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

4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 44561595
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-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
4-((2,5-Dioxopyrrolidin-1-yl)methyl)benzoic acid
CID 16226831
Nesosteine
CID 158613
3-(4-Chloro-5-formyl-2-oxo-thiazol-3-ylmethyl)-benzoic acid
CID 3763524
3-((3-(4-Fluorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 5793518
4-(3-Benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 562753
Nlrp3-IN-22
CID 148730803
4-[(E)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1778937
3-((Dimethylamino)methyl)benzoic acid
CID 6484070

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid (CID 2793381) is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)CSC2=O)c1.
What is the InChIKey of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The InChIKey is HPHIWARELRGSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-2-1-3-8(4-7)10(14)15/h1-4H,5-6H2,(H,14,15).
What are the key properties of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
3-[(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 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 2793381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).