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

C23H22F3NO5S — CID 16734234

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

2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid (PubChem CID 16734234) has the molecular formula C23H22F3NO5S and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
• PubChem CID: 16734234
• Molecular Formula: C23H22F3NO5S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.12
• IUPAC Name: 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
• SMILES: Cc1cc(OCCCCc2nc(-c3ccc(OC(F)(F)F)cc3)cs2)ccc1OCC(=O)O
• InChI: InChI=1S/C23H22F3NO5S/c1-15-12-18(9-10-20(15)31-13-22(28)29)30-11-3-2-4-21-27-19(14-33-21)16-5-7-17(8-6-16)32-23(24,25)26/h5-10,12,14H,2-4,11,13H2,1H3,(H,28,29)
• InChIKey: KWVINRGYLWCCPW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid (CID 16734234) is 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid is Cc1cc(OCCCCc2nc(-c3ccc(OC(F)(F)F)cc3)cs2)ccc1OCC(=O)O.

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

The InChIKey is KWVINRGYLWCCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5S/c1-15-12-18(9-10-20(15)31-13-22(28)29)30-11-3-2-4-21-27-19(14-33-21)16-5-7-17(8-6-16)32-23(24,25)26/h5-10,12,14H,2-4,11,13H2,1H3,(H,28,29).

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

2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid has a molecular weight of 481.49 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid is sourced from PubChem (CID 16734234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).