3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

C13H15FN2O2S — CID 155580507

IUPAC3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCCF
InChIInChI=1S/C13H15FN2O2S/c1-9-2-3-10(7-18-5-4-14)11(6-9)16-12(17)8-19-13(16)15/h2-3,6,15H,4-5,7-8H2,1H3/b15-13-
InChIKeyOWGQEKUFDAWVOK-SQFISAMPSA-N
MW282.34 g/mol
LogP2.50
Rot. Bonds5

About 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580507) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580507
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCCF
InChIInChI=1S/C13H15FN2O2S/c1-9-2-3-10(7-18-5-4-14)11(6-9)16-12(17)8-19-13(16)15/h2-3,6,15H,4-5,7-8H2,1H3/b15-13-
InChIKeyOWGQEKUFDAWVOK-SQFISAMPSA-N
XLogP2.50
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580507) is 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCCF.
What is the InChIKey of 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is OWGQEKUFDAWVOK-SQFISAMPSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-9-2-3-10(7-18-5-4-14)11(6-9)16-12(17)8-19-13(16)15/h2-3,6,15H,4-5,7-8H2,1H3/b15-13-.
What are the key properties of 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 282.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).