ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate

C23H32F3NO4S — CID 23468088

IUPACethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate
SMILESCCOC(=O)c1ccc(CCCC2SCC(=O)N2CCC(O)CCCCC(F)(F)F)cc1
InChIInChI=1S/C23H32F3NO4S/c1-2-31-22(30)18-11-9-17(10-12-18)6-5-8-21-27(20(29)16-32-21)15-13-19(28)7-3-4-14-23(24,25)26/h9-12,19,21,28H,2-8,13-16H2,1H3
InChIKeyRRGDLLPBMILBST-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.96
Rot. Bonds13

About ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate

ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate (PubChem CID 23468088) has the molecular formula C23H32F3NO4S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate
PubChem CID23468088
Molecular FormulaC23H32F3NO4S
Molecular Weight475.57 g/mol
Exact Mass475.20
IUPAC Nameethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate
SMILESCCOC(=O)c1ccc(CCCC2SCC(=O)N2CCC(O)CCCCC(F)(F)F)cc1
InChIInChI=1S/C23H32F3NO4S/c1-2-31-22(30)18-11-9-17(10-12-18)6-5-8-21-27(20(29)16-32-21)15-13-19(28)7-3-4-14-23(24,25)26/h9-12,19,21,28H,2-8,13-16H2,1H3
InChIKeyRRGDLLPBMILBST-UHFFFAOYSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate?
The IUPAC name of ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate (CID 23468088) is ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate?
The canonical SMILES for ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate is CCOC(=O)c1ccc(CCCC2SCC(=O)N2CCC(O)CCCCC(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate?
The InChIKey is RRGDLLPBMILBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO4S/c1-2-31-22(30)18-11-9-17(10-12-18)6-5-8-21-27(20(29)16-32-21)15-13-19(28)7-3-4-14-23(24,25)26/h9-12,19,21,28H,2-8,13-16H2,1H3.
What are the key properties of ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate?
ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate has a molecular weight of 475.57 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate is sourced from PubChem (CID 23468088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).