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

C28H24F3NO3S — CID 10289263

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

3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10289263) has the molecular formula C28H24F3NO3S and a molecular weight of 511.57 g/mol. Its IUPAC name is 3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 10289263
• Molecular Formula: C28H24F3NO3S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.14
• IUPAC Name: 3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OC(C)c2nc(-c3ccc(C(F)(F)F)cc3)sc2-c2ccccc2)ccc1CCC(=O)O
• InChI: InChI=1S/C28H24F3NO3S/c1-17-16-23(14-10-19(17)11-15-24(33)34)35-18(2)25-26(20-6-4-3-5-7-20)36-27(32-25)21-8-12-22(13-9-21)28(29,30)31/h3-10,12-14,16,18H,11,15H2,1-2H3,(H,33,34)
• InChIKey: QTPSAKHEKDWXTK-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10289263) is 3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1cc(OC(C)c2nc(-c3ccc(C(F)(F)F)cc3)sc2-c2ccccc2)ccc1CCC(=O)O.

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

The InChIKey is QTPSAKHEKDWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO3S/c1-17-16-23(14-10-19(17)11-15-24(33)34)35-18(2)25-26(20-6-4-3-5-7-20)36-27(32-25)21-8-12-22(13-9-21)28(29,30)31/h3-10,12-14,16,18H,11,15H2,1-2H3,(H,33,34).

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

3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 511.57 g/mol, XLogP of 7.96, 8 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-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10289263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).