2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C21H17F2NO5S — CID 58541133

About 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 58541133) has the molecular formula C21H17F2NO5S and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 58541133
• Molecular Formula: C21H17F2NO5S
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.08
• IUPAC Name: 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• SMILES: COc1cccc(F)c1Oc1ccc(F)cc1CC(=O)Cc1nc(C)c(C(=O)O)s1
• InChI: InChI=1S/C21H17F2NO5S/c1-11-20(21(26)27)30-18(24-11)10-14(25)9-12-8-13(22)6-7-16(12)29-19-15(23)4-3-5-17(19)28-2/h3-8H,9-10H2,1-2H3,(H,26,27)
• InChIKey: DUDGUGDLVHQIBD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 58541133) is 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

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

The canonical SMILES for 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1cccc(F)c1Oc1ccc(F)cc1CC(=O)Cc1nc(C)c(C(=O)O)s1.

What is the InChIKey of 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is DUDGUGDLVHQIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO5S/c1-11-20(21(26)27)30-18(24-11)10-14(25)9-12-8-13(22)6-7-16(12)29-19-15(23)4-3-5-17(19)28-2/h3-8H,9-10H2,1-2H3,(H,26,27).

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

2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 433.43 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58541133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).