N-(6-Oxo-6H-anthra[9,1-cd]isothiazol-7-yl)butanamide
Basic information
- CAS
61931-40-6- Standard SMILES
CCCC(=O)Nc1cccc2c1C(=O)c1cccc3snc-2c13- InChIKey
BVRCYEJSUZJJFH-UHFFFAOYSA-N- Molecular formula
- C18H14N2O2S
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.07759887
Names & identifiers
- Preferred name
- N-(6-Oxo-6H-anthra[9,1-cd]isothiazol-7-yl)butanamide
- IUPAC
- N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)butanamide
Names & synonyms
61931-40-6N-(6-Oxo-6H-anthra[9,1-cd]isothiazol-7-yl)butanamideSCHEMBL13658606BVRCYEJSUZJJFH-UHFFFAOYSA-NDTXSID001217802N-(6-Oxo-6H-anthra[9,1-cd][1,2]thiazol-7-yl)butanamide
Database identifiers
- CAS
61931-40-6- PubChem CID
- 9880201
- DTXSID
DTXSID001217802- EC Number
- 612-755-9
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 87.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 497
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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