3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C21H20FNO3S — CID 118533534

About 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533534) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 118533534
• Molecular Formula: C21H20FNO3S
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.11
• IUPAC Name: 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: COc1ccc(-c2ccc(C)cc2F)cc1C(CC(=O)O)c1ncc(C)s1
• InChI: InChI=1S/C21H20FNO3S/c1-12-4-6-15(18(22)8-12)14-5-7-19(26-3)16(9-14)17(10-20(24)25)21-23-11-13(2)27-21/h4-9,11,17H,10H2,1-3H3,(H,24,25)
• InChIKey: ZBTPSWKOZAFZPU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The IUPAC name of 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533534) is 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

What is the SMILES notation for 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The canonical SMILES for 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(-c2ccc(C)cc2F)cc1C(CC(=O)O)c1ncc(C)s1.

What is the InChIKey of 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The InChIKey is ZBTPSWKOZAFZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3S/c1-12-4-6-15(18(22)8-12)14-5-7-19(26-3)16(9-14)17(10-20(24)25)21-23-11-13(2)27-21/h4-9,11,17H,10H2,1-3H3,(H,24,25).

What are the key properties of 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).