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Basic information
- Standard SMILES
N#Cc1ccc2sc(Sc3ccc([N+](=O)[O-])cc3Cl)nc2c1- InChIKey
IPZZTSRNFYVVHK-UHFFFAOYSA-N- Molecular formula
- C14H6ClN3O2S2
- Average molar mass
- 347.8 g/mol
- Monoisotopic mass
- 346.9589965
Names & identifiers
- Preferred name
- 2-(2-Chloro-4-nitro-phenylsulfanyl)-benzothiazole-5-carbonitrile
- IUPAC
- 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carbonitrile
Names & synonyms
SCHEMBL2034191IPZZTSRNFYVVHK-UHFFFAOYSA-N2-(2-Chloro-4-nitro-phenylsulfanyl)-benzothiazole-5-carbonitrile
Database identifiers
- PubChem CID
- 22148751
Properties
Computed structural propertiesFilling in
- XLogP
- 5
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 480
Related reactions
10 records
Compound notes
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