2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate

C12H13NO4S — CID 11129280

IUPAC2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate
SMILESCC(=O)OCCSC(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C12H13NO4S/c1-9(14)17-7-8-18-12(16)11(15)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15)
InChIKeyOPSSOPWSPWUZME-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.45
Rot. Bonds4

About 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate

2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate (PubChem CID 11129280) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate.

Molecular Properties

Compound Name2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate
PubChem CID11129280
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate
SMILESCC(=O)OCCSC(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C12H13NO4S/c1-9(14)17-7-8-18-12(16)11(15)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15)
InChIKeyOPSSOPWSPWUZME-UHFFFAOYSA-N
XLogP1.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-anilino-2-oxoacetyl)sulfanylethyl 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 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate?
The IUPAC name of 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate (CID 11129280) is 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate.
What is the SMILES notation for 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate?
The canonical SMILES for 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate is CC(=O)OCCSC(=O)C(=O)Nc1ccccc1.
What is the InChIKey of 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate?
The InChIKey is OPSSOPWSPWUZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-9(14)17-7-8-18-12(16)11(15)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15).
What are the key properties of 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate?
2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate has a molecular weight of 267.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate is sourced from PubChem (CID 11129280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).