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

C26H26F3NO4S — CID 67418252

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

2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid (PubChem CID 67418252) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
• PubChem CID: 67418252
• Molecular Formula: C26H26F3NO4S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
• SMILES: Cc1cc(C(=O)CCc2sc(-c3ccccc3C(F)(F)F)nc2C(C)C)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C26H26F3NO4S/c1-14(2)23-22(35-24(30-23)18-7-5-6-8-19(18)26(27,28)29)12-10-20(31)17-9-11-21(15(3)13-17)34-16(4)25(32)33/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,32,33)
• InChIKey: ZJWOIRDUICARAY-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid (CID 67418252) is 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid is Cc1cc(C(=O)CCc2sc(-c3ccccc3C(F)(F)F)nc2C(C)C)ccc1OC(C)C(=O)O.

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

The InChIKey is ZJWOIRDUICARAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-14(2)23-22(35-24(30-23)18-7-5-6-8-19(18)26(27,28)29)12-10-20(31)17-9-11-21(15(3)13-17)34-16(4)25(32)33/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,32,33).

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

2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid has a molecular weight of 505.56 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid is sourced from PubChem (CID 67418252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).