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

C27H28F3NO2S — CID 24852524

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

3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid (PubChem CID 24852524) has the molecular formula C27H28F3NO2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid
• PubChem CID: 24852524
• Molecular Formula: C27H28F3NO2S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.18
• IUPAC Name: 3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid
• SMILES: C=C(CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C)c1ccc(CCC(=O)O)c(C)c1
• InChI: InChI=1S/C27H28F3NO2S/c1-16(2)25-23(34-26(31-25)20-8-11-22(12-9-20)27(28,29)30)13-5-17(3)21-7-6-19(18(4)15-21)10-14-24(32)33/h6-9,11-12,15-16H,3,5,10,13-14H2,1-2,4H3,(H,32,33)
• InChIKey: QHMSCUOVCZRUMD-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid (CID 24852524) is 3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid is C=C(CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C)c1ccc(CCC(=O)O)c(C)c1.

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

The InChIKey is QHMSCUOVCZRUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO2S/c1-16(2)25-23(34-26(31-25)20-8-11-22(12-9-20)27(28,29)30)13-5-17(3)21-7-6-19(18(4)15-21)10-14-24(32)33/h6-9,11-12,15-16H,3,5,10,13-14H2,1-2,4H3,(H,32,33).

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

3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid has a molecular weight of 487.59 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24852524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).