2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C23H18FN3O4S — CID 2571767

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2571767) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 2571767
• Molecular Formula: C23H18FN3O4S
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.10
• IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C23H18FN3O4S/c1-13-9-18(14(2)27(13)17-6-4-16(24)5-7-17)19(28)11-32-23-26-25-22(31-23)15-3-8-20-21(10-15)30-12-29-20/h3-10H,11-12H2,1-2H3
• InChIKey: LUXPUAFVGMBTKK-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 79.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2571767) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is LUXPUAFVGMBTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-13-9-18(14(2)27(13)17-6-4-16(24)5-7-17)19(28)11-32-23-26-25-22(31-23)15-3-8-20-21(10-15)30-12-29-20/h3-10H,11-12H2,1-2H3.

What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 451.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2571767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).