1-(Biphenyl-4-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
Basic information
- CAS
5398-00-5- Standard SMILES
O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(-c2ccccc2)cc1- InChIKey
GOKDZYUELMHNLN-UHFFFAOYSA-N- Molecular formula
- C21H14N2O3S2
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.04458466
Names & identifiers
- Preferred name
- 1-(Biphenyl-4-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
- IUPAC
- 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
Names & synonyms
1-(biphenyl-4-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone5398-00-52-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanoneNSC4302DTXSID00277811CCG-3763NSC-43021-([1,1'-Biphenyl]-4-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethan-1-one
Database identifiers
- CAS
5398-00-5- PubChem CID
- 220856
- DTXSID
DTXSID00277811
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 556
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Compound notes
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