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Basic information
- CAS
59826-54-9- Standard SMILES
Cc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)no1- InChIKey
OCEZJTJAJHRHDA-UHFFFAOYSA-N- Molecular formula
- C13H11N3O5S
- Average molar mass
- 321.31 g/mol
- Monoisotopic mass
- 321.04194145
Names & identifiers
- Preferred name
- 1,2-Benzisothiazole-2(3H)-acetamide, N-(5-methyl-3-isoxazolyl)-3-oxo-, 1,1-dioxide
- IUPAC
- N-(5-methyl-1,2-oxazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
Names & synonyms
59826-54-91,2-Benzisothiazole-2(3H)-acetamide, N-(5-methyl-3-isoxazolyl)-3-oxo-, 1,1-dioxideRefChem:2155952-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamideMLS001060620CHEMBL1519506SCHEMBL11602043OCEZJTJAJHRHDA-UHFFFAOYSA-NDTXSID401131159HMS2975E16STK241531AKOS000458117
Show more names
N-(5-methyl-1,2-oxazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamideSMR000669266EU-0055059AB00685425-01SR-01000294633SR-01000294633-1Z18754498F0920-5281
Database identifiers
- CAS
59826-54-9- PubChem CID
- 2425592
- DTXSID
DTXSID401131159- ChEMBL
CHEMBL1519506
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 573
Experimental & physicochemical properties
Solubility32.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
9 records
Compound notes
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