2-Phenyl-5-(5-phenyl-3-(2,4,6-trimethylphenyl)-1,4,2-dioxazol-5-yl)-3(2H)-isothiazolone
Basic information
- CAS
181586-86-7- Standard SMILES
Cc1cc(C)c(C2=NOC(c3ccccc3)(c3cc(=O)n(-c4ccccc4)s3)O2)c(C)c1- InChIKey
OSKQJMMDJOLOOG-UHFFFAOYSA-N- Molecular formula
- C26H22N2O3S
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.13511374
Names & identifiers
- Preferred name
- 2-Phenyl-5-(5-phenyl-3-(2,4,6-trimethylphenyl)-1,4,2-dioxazol-5-yl)-3(2H)-isothiazolone
- IUPAC
- 2-phenyl-5-[5-phenyl-3-(2,4,6-trimethylphenyl)-1,4,2-dioxazol-5-yl]-1,2-thiazol-3-one
Names & synonyms
181586-86-72-Phenyl-5-[5-phenyl-3-(2,4,6-trimethylphenyl)-1,4,2-dioxazol-5-yl]-3(2H)-isothiazolone2-Phenyl-5-(5-phenyl-3-(2,4,6-trimethylphenyl)-1,4,2-dioxazol-5-yl)-3(2H)-isothiazoloneRefChem:265288NSC697652CHEMBL1973689DTXSID3011253835-(3-Mesityl-5-phenyl-1,4,2-dioxazol-5-yl)-2-phenyl-3(2H)-isothiazoloneNSC-697652NCI60_0348322-phenyl-5-[5-phenyl-3-(2,4,6-trimethylphenyl)-1,4,2-dioxazol-5-yl]isothiazol-3-one2-Phenyl-5-[5-phenyl-3-(2,4,6-trimethylphenyl)-5H-1,4,2-dioxazol-5-yl]-1,2-thiazol-3(2H)-one
Database identifiers
- CAS
181586-86-7- PubChem CID
- 394285
- DTXSID
DTXSID301125383- ChEMBL
CHEMBL1973689
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 759
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Compound notes
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