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

C10H6N2O4S — CID 3417338

IUPAC3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid
SMILESO=C1NC(=O)/C(=N/c2cccc(C(=O)O)c2)S1
InChIInChI=1S/C10H6N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-2-5(4-6)9(14)15/h1-4H,(H,14,15)(H,12,13,16)/b11-8-
InChIKeyJEJPKIHOSBQDGA-FLIBITNWSA-N
MW250.23 g/mol
LogP1.40
Rot. Bonds2

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

3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid (PubChem CID 3417338) has the molecular formula C10H6N2O4S and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid
PubChem CID3417338
Molecular FormulaC10H6N2O4S
Molecular Weight250.23 g/mol
Exact Mass250.00
IUPAC Name3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid
SMILESO=C1NC(=O)/C(=N/c2cccc(C(=O)O)c2)S1
InChIInChI=1S/C10H6N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-2-5(4-6)9(14)15/h1-4H,(H,14,15)(H,12,13,16)/b11-8-
InChIKeyJEJPKIHOSBQDGA-FLIBITNWSA-N
XLogP1.40
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135410707
3-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135443214
Benzoic acid, 3-isothiocyanato-
CID 75046
3-(2-Ethyl-isothioureido)-benzoic acid; hydriodide
CID 10823019
3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 59268386
3-[[Amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide
CID 45260409
4-[(2,4-Dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid
CID 56668520
4-{[4-Oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 135478022
3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948603
5-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834606

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid?
The IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid (CID 3417338) is 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid.
What is the SMILES notation for 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid?
The canonical SMILES for 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid is O=C1NC(=O)/C(=N/c2cccc(C(=O)O)c2)S1.
What is the InChIKey of 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid?
The InChIKey is JEJPKIHOSBQDGA-FLIBITNWSA-N. The full InChI is InChI=1S/C10H6N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-2-5(4-6)9(14)15/h1-4H,(H,14,15)(H,12,13,16)/b11-8-.
What are the key properties of 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid?
3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid has a molecular weight of 250.23 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)amino]benzoic acid is sourced from PubChem (CID 3417338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).