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

C23H19F2NO6S — CID 58541300

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

4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid (PubChem CID 58541300) has the molecular formula C23H19F2NO6S and a molecular weight of 475.47 g/mol. Its IUPAC name is 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
• PubChem CID: 58541300
• Molecular Formula: C23H19F2NO6S
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.09
• IUPAC Name: 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
• SMILES: COc1cccc(F)c1Oc1ccc(F)cc1CC(=O)Cc1nc(C(=O)CCC(=O)O)cs1
• InChI: InChI=1S/C23H19F2NO6S/c1-31-20-4-2-3-16(25)23(20)32-19-7-5-14(24)9-13(19)10-15(27)11-21-26-17(12-33-21)18(28)6-8-22(29)30/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,29,30)
• InChIKey: QPCUMBMGWFHWBQ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid (CID 58541300) is 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid is COc1cccc(F)c1Oc1ccc(F)cc1CC(=O)Cc1nc(C(=O)CCC(=O)O)cs1.

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

The InChIKey is QPCUMBMGWFHWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO6S/c1-31-20-4-2-3-16(25)23(20)32-19-7-5-14(24)9-13(19)10-15(27)11-21-26-17(12-33-21)18(28)6-8-22(29)30/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,29,30).

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

4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid has a molecular weight of 475.47 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58541300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).