3-phenacyl-1,3-thiazolidin-2-one

C11H11NO2S — CID 14941166

IUPAC3-phenacyl-1,3-thiazolidin-2-one
SMILESO=C(CN1CCSC1=O)c1ccccc1
InChIInChI=1S/C11H11NO2S/c13-10(9-4-2-1-3-5-9)8-12-6-7-15-11(12)14/h1-5H,6-8H2
InChIKeyBHSUJHRUBHDLKE-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.04
Rot. Bonds3

About 3-phenacyl-1,3-thiazolidin-2-one

3-phenacyl-1,3-thiazolidin-2-one (PubChem CID 14941166) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-phenacyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-phenacyl-1,3-thiazolidin-2-one
PubChem CID14941166
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-phenacyl-1,3-thiazolidin-2-one
SMILESO=C(CN1CCSC1=O)c1ccccc1
InChIInChI=1S/C11H11NO2S/c13-10(9-4-2-1-3-5-9)8-12-6-7-15-11(12)14/h1-5H,6-8H2
InChIKeyBHSUJHRUBHDLKE-UHFFFAOYSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenacyl-1,3-thiazolidin-2-one?
The IUPAC name of 3-phenacyl-1,3-thiazolidin-2-one (CID 14941166) is 3-phenacyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-phenacyl-1,3-thiazolidin-2-one?
The canonical SMILES for 3-phenacyl-1,3-thiazolidin-2-one is O=C(CN1CCSC1=O)c1ccccc1.
What is the InChIKey of 3-phenacyl-1,3-thiazolidin-2-one?
The InChIKey is BHSUJHRUBHDLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-10(9-4-2-1-3-5-9)8-12-6-7-15-11(12)14/h1-5H,6-8H2.
What are the key properties of 3-phenacyl-1,3-thiazolidin-2-one?
3-phenacyl-1,3-thiazolidin-2-one has a molecular weight of 221.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenacyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 14941166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).