2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid

C31H27FN2O4SSe — CID 158989447

About 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid

2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid (PubChem CID 158989447) has the molecular formula C31H27FN2O4SSe and a molecular weight of 621.59 g/mol. Its IUPAC name is 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid
• PubChem CID: 158989447
• Molecular Formula: C31H27FN2O4SSe
• Molecular Weight: 621.59 g/mol
• Exact Mass: 622.08
• IUPAC Name: 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid
• SMILES: Cc1ccc(-c2nc(C)c(C(Cc3cc(-c4ccc(F)cc4)no3)[Se]c3ccc(OCC(=O)O)c(C)c3)s2)cc1
• InChI: InChI=1S/C31H27FN2O4SSe/c1-18-4-6-22(7-5-18)31-33-20(3)30(39-31)28(40-25-12-13-27(19(2)14-25)37-17-29(35)36)16-24-15-26(34-38-24)21-8-10-23(32)11-9-21/h4-15,28H,16-17H2,1-3H3,(H,35,36)
• InChIKey: DFBFVQYBLRRZHQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid (CID 158989447) is 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid is Cc1ccc(-c2nc(C)c(C(Cc3cc(-c4ccc(F)cc4)no3)[Se]c3ccc(OCC(=O)O)c(C)c3)s2)cc1.

What is the InChIKey of 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid?

The InChIKey is DFBFVQYBLRRZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O4SSe/c1-18-4-6-22(7-5-18)31-33-20(3)30(39-31)28(40-25-12-13-27(19(2)14-25)37-17-29(35)36)16-24-15-26(34-38-24)21-8-10-23(32)11-9-21/h4-15,28H,16-17H2,1-3H3,(H,35,36).

What are the key properties of 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid?

2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid has a molecular weight of 621.59 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]selanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 158989447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).