Basic information
- CAS
496845-35-3- Standard SMILES
COc1cc(-c2nnc(SCC3(c4ccc(Br)cc4)OCCO3)o2)cc(OC)c1OC- InChIKey
IZSZZJDSJPYAKQ-UHFFFAOYSA-N- Molecular formula
- C21H21BrN2O6S
- Average molar mass
- 509.4 g/mol
Names & identifiers
- Preferred name
- 2-[[2-(4-Bromophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
- IUPAC
- 2-[[2-(4-bromophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
- English name
- 2-({[2-(4-bromophenyl)-1,3-dioxolan-2-yl]methyl}sulfanyl)-5-[3,4,5-tris(methyloxy)phenyl]-1,3,4-oxadiazole
- Molecular formula
- C21H21BrN2O6S
- Molecular weight
- 509.37024
Names & synonyms
2-[[2-(4-bromophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole2-({[2-(4-bromophenyl)-1,3-dioxolan-2-yl]methyl}sulfanyl)-5-[3,4,5-tris(methyloxy)phenyl]-1,3,4-oxadiazoleMLS000545109CHEMBL1425640HMS2167B24HMS3316O11SMR000161021AN-806/13933021BRD-K95153012-001-06-11,3,4-Oxadiazole, 2-[[[2-(4-bromophenyl)-1,3-dioxolan-2-yl]methyl]thio]-5-(3,4,5-trimethoxyphenyl)-
Database identifiers
- CAS
496845-35-3- ChEMBL
CHEMBL1425640
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 550
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
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Compound notes
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