4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C15H16BrFN6O6S2 — CID 129260812

About 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 129260812) has the molecular formula C15H16BrFN6O6S2 and a molecular weight of 539.37 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• PubChem CID: 129260812
• Molecular Formula: C15H16BrFN6O6S2
• Molecular Weight: 539.37 g/mol
• Exact Mass: 537.97
• IUPAC Name: 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• SMILES: COCCNS(=O)(=O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C15H16BrFN6O6S2/c1-27-6-4-18-31(25,26)19-5-7-30-14-12(20-29-22-14)13-21-28-15(24)23(13)9-2-3-11(17)10(16)8-9/h2-3,8,18-19H,4-7H2,1H3
• InChIKey: MOVRVSKMKZSINW-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 154.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 129260812) is 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is COCCNS(=O)(=O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.

What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The InChIKey is MOVRVSKMKZSINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN6O6S2/c1-27-6-4-18-31(25,26)19-5-7-30-14-12(20-29-22-14)13-21-28-15(24)23(13)9-2-3-11(17)10(16)8-9/h2-3,8,18-19H,4-7H2,1H3.

What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 539.37 g/mol, XLogP of 0.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(2-methoxyethylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 129260812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).