Basic information
- Standard SMILES
COc1ccc(-c2nc3cc(-c4cc5ccccc5s4)ccc3o2)cc1[N+](=O)[O-]- InChIKey
CRRBGIUVLDNFHI-UHFFFAOYSA-N- Molecular formula
- C22H14N2O4S
- Average molar mass
- 402.4 g/mol
Names & identifiers
- Preferred name
- 2-(3-Nitro-4-methoxyphenyl)-5-(2-benzothiophenyl)benzoxazole
- IUPAC
- 5-(1-benzothiophen-2-yl)-2-(4-methoxy-3-nitrophenyl)-1,3-benzoxazole
Names & synonyms
SCHEMBL5834999CRRBGIUVLDNFHI-UHFFFAOYSA-N2-(3-nitro-4-methoxyphenyl)-5-(2-benzothiophenyl) benzoxazole2-(3-Nitro-4-methoxyphenyl)-5-(2-benzothiophenyl)benzoxazole
Database identifiers
- PubChem CID
- 21884548
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 602
Related reactions
4 records
Compound notes
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