2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

C25H19F3N2O5S — CID 58955971

About 2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 58955971) has the molecular formula C25H19F3N2O5S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
• PubChem CID: 58955971
• Molecular Formula: C25H19F3N2O5S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.10
• IUPAC Name: 2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
• SMILES: Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(-c3cccnc3)s2)ccc1OCC(=O)O
• InChI: InChI=1S/C25H19F3N2O5S/c1-15-11-19(8-9-20(15)34-14-22(31)32)33-13-21-30-23(24(36-21)17-3-2-10-29-12-17)16-4-6-18(7-5-16)35-25(26,27)28/h2-12H,13-14H2,1H3,(H,31,32)
• InChIKey: OVQRNXDSXCNZAU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 58955971) is 2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(-c3cccnc3)s2)ccc1OCC(=O)O.

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

The InChIKey is OVQRNXDSXCNZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O5S/c1-15-11-19(8-9-20(15)34-14-22(31)32)33-13-21-30-23(24(36-21)17-3-2-10-29-12-17)16-4-6-18(7-5-16)35-25(26,27)28/h2-12H,13-14H2,1H3,(H,31,32).

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

2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 516.50 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 58955971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).