2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid

C26H21F3N2O6S — CID 67534162

About 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid

2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid (PubChem CID 67534162) has the molecular formula C26H21F3N2O6S and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid
• PubChem CID: 67534162
• Molecular Formula: C26H21F3N2O6S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.11
• IUPAC Name: 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid
• SMILES: COc1ccc(-c2nc(COc3ccc(OC(C)C(=O)O)cc3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C26H21F3N2O6S/c1-15(25(32)33)36-19-10-8-18(9-11-19)35-14-22-31-23(17-5-12-21(34-2)30-13-17)24(38-22)16-3-6-20(7-4-16)37-26(27,28)29/h3-13,15H,14H2,1-2H3,(H,32,33)
• InChIKey: HHNOBLGIYGVKOI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 100.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid?

The IUPAC name of 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid (CID 67534162) is 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid.

What is the SMILES notation for 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid?

The canonical SMILES for 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid is COc1ccc(-c2nc(COc3ccc(OC(C)C(=O)O)cc3)sc2-c2ccc(OC(F)(F)F)cc2)cn1.

What is the InChIKey of 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid?

The InChIKey is HHNOBLGIYGVKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O6S/c1-15(25(32)33)36-19-10-8-18(9-11-19)35-14-22-31-23(17-5-12-21(34-2)30-13-17)24(38-22)16-3-6-20(7-4-16)37-26(27,28)29/h3-13,15H,14H2,1-2H3,(H,32,33).

What are the key properties of 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid?

2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid has a molecular weight of 546.52 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 67534162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).