1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one

C25H25F2NO5S — CID 58541460

About 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one

1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one (PubChem CID 58541460) has the molecular formula C25H25F2NO5S and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one
• PubChem CID: 58541460
• Molecular Formula: C25H25F2NO5S
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.14
• IUPAC Name: 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one
• SMILES: COCCCC(=O)Cc1csc(CC(=O)Cc2cc(F)ccc2Oc2c(F)cccc2OC)n1
• InChI: InChI=1S/C25H25F2NO5S/c1-31-10-4-5-19(29)13-18-15-34-24(28-18)14-20(30)12-16-11-17(26)8-9-22(16)33-25-21(27)6-3-7-23(25)32-2/h3,6-9,11,15H,4-5,10,12-14H2,1-2H3
• InChIKey: NXCBQKYFOJYOTB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one?

The IUPAC name of 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one (CID 58541460) is 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one.

What is the SMILES notation for 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one?

The canonical SMILES for 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one is COCCCC(=O)Cc1csc(CC(=O)Cc2cc(F)ccc2Oc2c(F)cccc2OC)n1.

What is the InChIKey of 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one?

The InChIKey is NXCBQKYFOJYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO5S/c1-31-10-4-5-19(29)13-18-15-34-24(28-18)14-20(30)12-16-11-17(26)8-9-22(16)33-25-21(27)6-3-7-23(25)32-2/h3,6-9,11,15H,4-5,10,12-14H2,1-2H3.

What are the key properties of 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one?

1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one has a molecular weight of 489.54 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one is sourced from PubChem (CID 58541460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).