2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid

C13H13NO3S — CID 137465391

IUPAC2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid
SMILESO=C(O)CC1NC(=S)C(Cc2ccccc2)C1=O
InChIInChI=1S/C13H13NO3S/c15-11(16)7-10-12(17)9(13(18)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,18)(H,15,16)
InChIKeyUXGZXFJHHCDEHI-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.19
Rot. Bonds4

About 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid

2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid (PubChem CID 137465391) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid
PubChem CID137465391
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid
SMILESO=C(O)CC1NC(=S)C(Cc2ccccc2)C1=O
InChIInChI=1S/C13H13NO3S/c15-11(16)7-10-12(17)9(13(18)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,18)(H,15,16)
InChIKeyUXGZXFJHHCDEHI-UHFFFAOYSA-N
XLogP1.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid?
The IUPAC name of 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid (CID 137465391) is 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid?
The canonical SMILES for 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid is O=C(O)CC1NC(=S)C(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid?
The InChIKey is UXGZXFJHHCDEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-11(16)7-10-12(17)9(13(18)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,18)(H,15,16).
What are the key properties of 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid?
2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid has a molecular weight of 263.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid is sourced from PubChem (CID 137465391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).