2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid

C28H24F3NO3SSe — CID 56942396

About 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid (PubChem CID 56942396) has the molecular formula C28H24F3NO3SSe and a molecular weight of 590.53 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid
• PubChem CID: 56942396
• Molecular Formula: C28H24F3NO3SSe
• Molecular Weight: 590.53 g/mol
• Exact Mass: 591.06
• IUPAC Name: 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid
• SMILES: Cc1cc([Se]C(Cc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
• InChI: InChI=1S/C28H24F3NO3SSe/c1-17-14-22(12-13-23(17)35-16-25(33)34)37-24(15-19-6-4-3-5-7-19)26-18(2)32-27(36-26)20-8-10-21(11-9-20)28(29,30)31/h3-14,24H,15-16H2,1-2H3,(H,33,34)
• InChIKey: MFSXIKWIRGJJRD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.53
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid (CID 56942396) is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid is Cc1cc([Se]C(Cc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid?

The InChIKey is MFSXIKWIRGJJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO3SSe/c1-17-14-22(12-13-23(17)35-16-25(33)34)37-24(15-19-6-4-3-5-7-19)26-18(2)32-27(36-26)20-8-10-21(11-9-20)28(29,30)31/h3-14,24H,15-16H2,1-2H3,(H,33,34).

What are the key properties of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid?

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid has a molecular weight of 590.53 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]selanylphenoxy]acetic acid is sourced from PubChem (CID 56942396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).