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

C20H17ClFNO2S — CID 118533547

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

3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533547) has the molecular formula C20H17ClFNO2S and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 118533547
• Molecular Formula: C20H17ClFNO2S
• Molecular Weight: 389.88 g/mol
• Exact Mass: 389.07
• IUPAC Name: 3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3cccc(C)c3F)c2)s1
• InChI: InChI=1S/C20H17ClFNO2S/c1-11-4-3-5-16(19(11)22)13-6-14(8-15(21)7-13)17(9-18(24)25)20-23-10-12(2)26-20/h3-8,10,17H,9H2,1-2H3,(H,24,25)
• InChIKey: OPJCQQVZQLYFIC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.88
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533547) is 3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

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

The canonical SMILES for 3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3cccc(C)c3F)c2)s1.

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

The InChIKey is OPJCQQVZQLYFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO2S/c1-11-4-3-5-16(19(11)22)13-6-14(8-15(21)7-13)17(9-18(24)25)20-23-10-12(2)26-20/h3-8,10,17H,9H2,1-2H3,(H,24,25).

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

3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 389.88 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).