[2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate

C26H22F3NO6S — CID 123741120

About [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate

[2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate (PubChem CID 123741120) has the molecular formula C26H22F3NO6S and a molecular weight of 533.52 g/mol. Its IUPAC name is [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate.

Molecular Properties

• Compound Name: [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
• PubChem CID: 123741120
• Molecular Formula: C26H22F3NO6S
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.11
• IUPAC Name: [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
• SMILES: O=C1NC(O)C(Cc2ccc(OCC(OC(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc3)cc2)S1
• InChI: InChI=1S/C26H22F3NO6S/c27-26(28,29)36-20-12-8-17(9-13-20)21(35-24(32)18-4-2-1-3-5-18)15-34-19-10-6-16(7-11-19)14-22-23(31)30-25(33)37-22/h1-13,21-23,31H,14-15H2,(H,30,33)
• InChIKey: AJQJLLULFKQLCA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate?

The IUPAC name of [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate (CID 123741120) is [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate.

What is the SMILES notation for [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate?

The canonical SMILES for [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate is O=C1NC(O)C(Cc2ccc(OCC(OC(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc3)cc2)S1.

What is the InChIKey of [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate?

The InChIKey is AJQJLLULFKQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO6S/c27-26(28,29)36-20-12-8-17(9-13-20)21(35-24(32)18-4-2-1-3-5-18)15-34-19-10-6-16(7-11-19)14-22-23(31)30-25(33)37-22/h1-13,21-23,31H,14-15H2,(H,30,33).

What are the key properties of [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate?

[2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate has a molecular weight of 533.52 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate is sourced from PubChem (CID 123741120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).