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

C20H15ClF3NO3S — CID 118407718

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

3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118407718) has the molecular formula C20H15ClF3NO3S and a molecular weight of 441.86 g/mol. Its IUPAC name is 3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 118407718
• Molecular Formula: C20H15ClF3NO3S
• Molecular Weight: 441.86 g/mol
• Exact Mass: 441.04
• IUPAC Name: 3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3ccccc3OC(F)(F)F)c2)s1
• InChI: InChI=1S/C20H15ClF3NO3S/c1-11-10-25-19(29-11)16(9-18(26)27)13-6-12(7-14(21)8-13)15-4-2-3-5-17(15)28-20(22,23)24/h2-8,10,16H,9H2,1H3,(H,26,27)
• InChIKey: ZAYXQLJKKJFTDJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.86
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118407718) is 3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

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

The canonical SMILES for 3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3ccccc3OC(F)(F)F)c2)s1.

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

The InChIKey is ZAYXQLJKKJFTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO3S/c1-11-10-25-19(29-11)16(9-18(26)27)13-6-12(7-14(21)8-13)15-4-2-3-5-17(15)28-20(22,23)24/h2-8,10,16H,9H2,1H3,(H,26,27).

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

3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 441.86 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118407718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).