(6E)-6-({[2-(Heptylsulfanyl)-1,3-benzothiazol-6-yl]amino}methylidene)cyclohexa-2,4-dien-1-one
Basic information
- CAS
76383-17-0- Standard SMILES
CCCCCCCSc1nc2ccc(N=Cc3ccccc3O)cc2s1- InChIKey
HNAXJCKXMHRJEX-UHFFFAOYSA-N- Molecular formula
- C21H24N2OS2
- Average molar mass
- 384.6 g/mol
- Monoisotopic mass
- 384.13300574
Names & identifiers
- Preferred name
- (6E)-6-({[2-(Heptylsulfanyl)-1,3-benzothiazol-6-yl]amino}methylidene)cyclohexa-2,4-dien-1-one
- IUPAC
- 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
Names & synonyms
76383-17-0NSC327354DTXSID80421916NSC-327354(6E)-6-({[2-(Heptylsulfanyl)-1,3-benzothiazol-6-yl]amino}methylidene)cyclohexa-2,4-dien-1-one
Database identifiers
- CAS
76383-17-0- PubChem CID
- 331972
- DTXSID
DTXSID80421916
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 434
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Compound notes
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