(1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate

C13H11NO5S — CID 19027349

IUPAC(1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate
SMILESCC(=O)OC1CC(=O)N(SC(=O)c2ccccc2)C1=O
InChIInChI=1S/C13H11NO5S/c1-8(15)19-10-7-11(16)14(12(10)17)20-13(18)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyBXRSLVAIXNZBOB-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.17
Rot. Bonds3

About (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate

(1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate (PubChem CID 19027349) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate.

Molecular Properties

Compound Name(1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate
PubChem CID19027349
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name(1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate
SMILESCC(=O)OC1CC(=O)N(SC(=O)c2ccccc2)C1=O
InChIInChI=1S/C13H11NO5S/c1-8(15)19-10-7-11(16)14(12(10)17)20-13(18)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyBXRSLVAIXNZBOB-UHFFFAOYSA-N
XLogP1.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate 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 (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate?
The IUPAC name of (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate (CID 19027349) is (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate.
What is the SMILES notation for (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate?
The canonical SMILES for (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate is CC(=O)OC1CC(=O)N(SC(=O)c2ccccc2)C1=O.
What is the InChIKey of (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate?
The InChIKey is BXRSLVAIXNZBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-8(15)19-10-7-11(16)14(12(10)17)20-13(18)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate?
(1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate has a molecular weight of 293.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylsulfanyl-2,5-dioxopyrrolidin-3-yl) acetate is sourced from PubChem (CID 19027349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).