3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid

C10H10N2O4S — CID 102323020

IUPAC3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1NC(=O)N(c2ccsc2)C1=O
InChIInChI=1S/C10H10N2O4S/c13-8(14)2-1-7-9(15)12(10(16)11-7)6-3-4-17-5-6/h3-5,7H,1-2H2,(H,11,16)(H,13,14)/t7-/m0/s1
InChIKeyQVZCXEFNFRUWEY-ZETCQYMHSA-N
MW254.27 g/mol
LogP1.04
Rot. Bonds4

About 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid

3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid (PubChem CID 102323020) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid
PubChem CID102323020
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1NC(=O)N(c2ccsc2)C1=O
InChIInChI=1S/C10H10N2O4S/c13-8(14)2-1-7-9(15)12(10(16)11-7)6-3-4-17-5-6/h3-5,7H,1-2H2,(H,11,16)(H,13,14)/t7-/m0/s1
InChIKeyQVZCXEFNFRUWEY-ZETCQYMHSA-N
XLogP1.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid (CID 102323020) is 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid is O=C(O)CC[C@@H]1NC(=O)N(c2ccsc2)C1=O.
What is the InChIKey of 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid?
The InChIKey is QVZCXEFNFRUWEY-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-8(14)2-1-7-9(15)12(10(16)11-7)6-3-4-17-5-6/h3-5,7H,1-2H2,(H,11,16)(H,13,14)/t7-/m0/s1.
What are the key properties of 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid?
3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid has a molecular weight of 254.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2,5-dioxo-1-thiophen-3-ylimidazolidin-4-yl]propanoic acid is sourced from PubChem (CID 102323020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).