2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid

C30H34F3NO4S — CID 67417787

About 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 67417787) has the molecular formula C30H34F3NO4S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
• PubChem CID: 67417787
• Molecular Formula: C30H34F3NO4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
• SMILES: CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCC(=O)c1ccc(C)c(OC(C)(C)C(=O)O)c1
• InChI: InChI=1S/C30H34F3NO4S/c1-5-6-7-8-9-23-26(39-27(34-23)20-12-14-22(15-13-20)30(31,32)33)17-16-24(35)21-11-10-19(2)25(18-21)38-29(3,4)28(36)37/h10-15,18H,5-9,16-17H2,1-4H3,(H,36,37)
• InChIKey: IQNVKSACMYEWTH-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 67417787) is 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid is CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCC(=O)c1ccc(C)c(OC(C)(C)C(=O)O)c1.

What is the InChIKey of 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?

The InChIKey is IQNVKSACMYEWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO4S/c1-5-6-7-8-9-23-26(39-27(34-23)20-12-14-22(15-13-20)30(31,32)33)17-16-24(35)21-11-10-19(2)25(18-21)38-29(3,4)28(36)37/h10-15,18H,5-9,16-17H2,1-4H3,(H,36,37).

What are the key properties of 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?

2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 561.67 g/mol, XLogP of 8.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67417787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).