2-[(3-Methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
Basic information
- CAS
796124-49-7- Standard SMILES
COc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1- InChIKey
PVASPEWEOUMDER-UHFFFAOYSA-N- Molecular formula
- C15H13NO4S
- Average molar mass
- 303.3 g/mol
- Monoisotopic mass
- 303.05652907
Names & identifiers
- Preferred name
- 2-[(3-Methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
- IUPAC
- 2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
Names & synonyms
2-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-oneMLS001179939CHEMBL1329676DTXSID101326107HMS2915A15AKOS000862150796124-49-7SMR000589735AB00730178-01Z187548022-[(3-Methoxyphenyl)methyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
Database identifiers
- CAS
796124-49-7- PubChem CID
- 4879901
- DTXSID
DTXSID101326107- ChEMBL
CHEMBL1329676
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 498
Experimental & physicochemical properties
Solubility30 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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