2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate

C13H10BrFN4O7S — CID 139461575

IUPAC2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrFN4O7S/c1-27(21,22)24-5-4-23-12-10(16-26-18-12)11-17-25-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyALJJBEKSLFYHMI-UHFFFAOYSA-N
MW465.21 g/mol
LogP1.13
Rot. Bonds7

About 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate

2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate (PubChem CID 139461575) has the molecular formula C13H10BrFN4O7S and a molecular weight of 465.21 g/mol. Its IUPAC name is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate
PubChem CID139461575
Molecular FormulaC13H10BrFN4O7S
Molecular Weight465.21 g/mol
Exact Mass463.94
IUPAC Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrFN4O7S/c1-27(21,22)24-5-4-23-12-10(16-26-18-12)11-17-25-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyALJJBEKSLFYHMI-UHFFFAOYSA-N
XLogP1.13
TPSA139.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate?
The IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate (CID 139461575) is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate?
The canonical SMILES for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate is CS(=O)(=O)OCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate?
The InChIKey is ALJJBEKSLFYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4O7S/c1-27(21,22)24-5-4-23-12-10(16-26-18-12)11-17-25-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate?
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate has a molecular weight of 465.21 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 139461575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).