2-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

HCID 3908167

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Basic information

CAS: 876399-01-8
Standard SMILES: CC(C)(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: NTTVDEBFRASRJD-UHFFFAOYSA-N
Molecular formula: C18H19NO3S
Average molar mass: 329.4 g/mol
Monoisotopic mass: 329.10856464

Names & identifiers

Preferred name: 2-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
IUPAC: 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

Names & synonyms

2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-oneMLS001175973CHEMBL1302281SCHEMBL10016579SCHEMBL31455702DTXSID601320859HMS2902P22AKOS002534886876399-01-8SMR000589740Z187545962-[(4-tert-Butylphenyl)methyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione

Database identifiers

CAS: 876399-01-8
PubChem CID: 3908167
DTXSID: DTXSID601320859
ChEMBL: CHEMBL1302281

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 550

Experimental & physicochemical properties

Solubility1.2 [ug/mL] (The mean of the results at pH 7.4)

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