3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid

C12H12N2O3S — CID 2872155

IUPAC3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H12N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)
InChIKeyULKNJYDXLYMGFB-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.14
Rot. Bonds4

About 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid

3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid (PubChem CID 2872155) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid
PubChem CID2872155
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H12N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)
InChIKeyULKNJYDXLYMGFB-UHFFFAOYSA-N
XLogP1.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The IUPAC name of 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid (CID 2872155) is 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The canonical SMILES for 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid is O=C(O)CCC1NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The InChIKey is ULKNJYDXLYMGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16).
What are the key properties of 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanoic acid is sourced from PubChem (CID 2872155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).