[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate

C25H24F3NO4S — CID 87392228

About [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate

[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate (PubChem CID 87392228) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate.

Molecular Properties

• Compound Name: [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate
• PubChem CID: 87392228
• Molecular Formula: C25H24F3NO4S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.14
• IUPAC Name: [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate
• SMILES: CC(=O)OOc1ccc(C(=O)CCc2sc(-c3ccccc3C(F)(F)F)nc2C(C)C)cc1C
• InChI: InChI=1S/C25H24F3NO4S/c1-14(2)23-22(34-24(29-23)18-7-5-6-8-19(18)25(26,27)28)12-10-20(31)17-9-11-21(15(3)13-17)33-32-16(4)30/h5-9,11,13-14H,10,12H2,1-4H3
• InChIKey: GJSUYNZRDHOCJL-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate?

The IUPAC name of [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate (CID 87392228) is [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate.

What is the SMILES notation for [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate?

The canonical SMILES for [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate is CC(=O)OOc1ccc(C(=O)CCc2sc(-c3ccccc3C(F)(F)F)nc2C(C)C)cc1C.

What is the InChIKey of [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate?

The InChIKey is GJSUYNZRDHOCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-14(2)23-22(34-24(29-23)18-7-5-6-8-19(18)25(26,27)28)12-10-20(31)17-9-11-21(15(3)13-17)33-32-16(4)30/h5-9,11,13-14H,10,12H2,1-4H3.

What are the key properties of [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate?

[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate has a molecular weight of 491.53 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate is sourced from PubChem (CID 87392228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).