3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid

C23H22F3NO3S — CID 10127507

About 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid

3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10127507) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 10127507
• Molecular Formula: C23H22F3NO3S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.13
• IUPAC Name: 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
• InChI: InChI=1S/C23H22F3NO3S/c1-13-12-19(10-6-16(13)7-11-20(28)29)30-15(3)21-14(2)27-22(31-21)17-4-8-18(9-5-17)23(24,25)26/h4-6,8-10,12,15H,7,11H2,1-3H3,(H,28,29)
• InChIKey: MYPWXSGXJQAYEH-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid (CID 10127507) is 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid is Cc1cc(OC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O.

What is the InChIKey of 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is MYPWXSGXJQAYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-13-12-19(10-6-16(13)7-11-20(28)29)30-15(3)21-14(2)27-22(31-21)17-4-8-18(9-5-17)23(24,25)26/h4-6,8-10,12,15H,7,11H2,1-3H3,(H,28,29).

What are the key properties of 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid?

3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 449.49 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10127507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).