3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C11H10FNOS2 — CID 176596888

IUPAC3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1CCc1ccc(F)cc1
InChIInChI=1S/C11H10FNOS2/c12-9-3-1-8(2-4-9)5-6-13-10(14)7-16-11(13)15/h1-4H,5-7H2
InChIKeyCTKNVAXBQWOAKT-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.23
Rot. Bonds3

About 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 176596888) has the molecular formula C11H10FNOS2 and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID176596888
Molecular FormulaC11H10FNOS2
Molecular Weight255.34 g/mol
Exact Mass255.02
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1CCc1ccc(F)cc1
InChIInChI=1S/C11H10FNOS2/c12-9-3-1-8(2-4-9)5-6-13-10(14)7-16-11(13)15/h1-4H,5-7H2
InChIKeyCTKNVAXBQWOAKT-UHFFFAOYSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 176596888) is 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1CCc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CTKNVAXBQWOAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNOS2/c12-9-3-1-8(2-4-9)5-6-13-10(14)7-16-11(13)15/h1-4H,5-7H2.
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 255.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 176596888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).