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

C20H15F2NO5S — CID 58541444

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

2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 58541444) has the molecular formula C20H15F2NO5S and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 58541444
• Molecular Formula: C20H15F2NO5S
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.06
• IUPAC Name: 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid
• SMILES: COc1cccc(F)c1Oc1ccc(F)cc1CC(=O)Cc1nc(C(=O)O)cs1
• InChI: InChI=1S/C20H15F2NO5S/c1-27-17-4-2-3-14(22)19(17)28-16-6-5-12(21)7-11(16)8-13(24)9-18-23-15(10-29-18)20(25)26/h2-7,10H,8-9H2,1H3,(H,25,26)
• InChIKey: CIAKSZMVIFLITR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	4.27
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]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid (CID 58541444) is 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid.

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

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

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

The InChIKey is CIAKSZMVIFLITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO5S/c1-27-17-4-2-3-14(22)19(17)28-16-6-5-12(21)7-11(16)8-13(24)9-18-23-15(10-29-18)20(25)26/h2-7,10H,8-9H2,1H3,(H,25,26).

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

2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 419.41 g/mol, XLogP of 4.27, 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]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58541444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).