2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one

C20H28F3NO2S — CID 57206722

IUPAC2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(CCCc2ccccc2)N1CCC(O)CCCCC(F)(F)F
InChIInChI=1S/C20H28F3NO2S/c21-20(22,23)13-5-4-10-17(25)12-14-24-18(26)15-27-19(24)11-6-9-16-7-2-1-3-8-16/h1-3,7-8,17,19,25H,4-6,9-15H2
InChIKeyQPIMSEMEJFFOIR-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.78
Rot. Bonds11

About 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one

2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one (PubChem CID 57206722) has the molecular formula C20H28F3NO2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one
PubChem CID57206722
Molecular FormulaC20H28F3NO2S
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(CCCc2ccccc2)N1CCC(O)CCCCC(F)(F)F
InChIInChI=1S/C20H28F3NO2S/c21-20(22,23)13-5-4-10-17(25)12-14-24-18(26)15-27-19(24)11-6-9-16-7-2-1-3-8-16/h1-3,7-8,17,19,25H,4-6,9-15H2
InChIKeyQPIMSEMEJFFOIR-UHFFFAOYSA-N
XLogP4.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one (CID 57206722) is 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one is O=C1CSC(CCCc2ccccc2)N1CCC(O)CCCCC(F)(F)F.
What is the InChIKey of 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one?
The InChIKey is QPIMSEMEJFFOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO2S/c21-20(22,23)13-5-4-10-17(25)12-14-24-18(26)15-27-19(24)11-6-9-16-7-2-1-3-8-16/h1-3,7-8,17,19,25H,4-6,9-15H2.
What are the key properties of 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one?
2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one has a molecular weight of 403.51 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 57206722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).