Basic information
- CAS
60246-87-9- Standard SMILES
O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1- InChIKey
HCOVSUWQMKZWAW-UHFFFAOYSA-N- Molecular formula
- C21H16N2O2S
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.09324893
Names & identifiers
- Preferred name
- 2-(4-(Hydroxy(oxido)amino)phenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
- IUPAC
- 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
Names & synonyms
60246-87-92-(4-(Hydroxy(oxido)amino)phenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepineNSC270738NSC 270738MLS000756608CHEMBL1594358SCHEMBL20797920BDBM91643BDBM50004696NSC-270738NCGC00246778-01
Show more names
SMR000528820
Database identifiers
- CAS
60246-87-9- PubChem CID
- 321195
- ChEMBL
CHEMBL1594358- Nikkaji
- J711.643H
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 83.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 519
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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