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

C12H12N2O4S — CID 84818185

IUPAC3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
SMILESCCN1C(=O)SC(Nc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C12H12N2O4S/c1-2-14-10(15)9(19-12(14)18)13-8-5-3-4-7(6-8)11(16)17/h3-6,9,13H,2H2,1H3,(H,16,17)
InChIKeyHTHFTGGAHMYESR-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.84
Rot. Bonds4

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

3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid (PubChem CID 84818185) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
PubChem CID84818185
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
SMILESCCN1C(=O)SC(Nc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C12H12N2O4S/c1-2-14-10(15)9(19-12(14)18)13-8-5-3-4-7(6-8)11(16)17/h3-6,9,13H,2H2,1H3,(H,16,17)
InChIKeyHTHFTGGAHMYESR-UHFFFAOYSA-N
XLogP1.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid with MolForge

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Related Compounds

2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2049934
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 102823152
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
3-ethyl-5-(2-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 16643932
3-(thian-4-ylamino)benzoic acid
CID 43511387
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
CID 164589789
3-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342809

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid (CID 84818185) is 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid is CCN1C(=O)SC(Nc2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid?
The InChIKey is HTHFTGGAHMYESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-14-10(15)9(19-12(14)18)13-8-5-3-4-7(6-8)11(16)17/h3-6,9,13H,2H2,1H3,(H,16,17).
What are the key properties of 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid?
3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid is sourced from PubChem (CID 84818185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).