N-(4-hydroxy-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 71187
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: C(=O)(C(C)(C)C)Nc1sc2c(n1)c(ccc2)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1sc2c(n1)c(O)ccc2
• InChI: InChI=1S/C12H14N2O2S/c1-12(2,3)10(16)14-11-13-9-7(15)5-4-6-8(9)17-11/h4-6,15H,1-3H3,(H,13,14,16)
• InChIKey: FJMRFTZVYPKYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-hydroxy-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Hydroxy-benzothiazol-2-yl)-2,2-dimethyl-propionamide

Database IDs

• PubChem SID: 162103585
• PubChem CID: 71299878

CALCULATED PROPERTIES

• Acid pKa: 8.086708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5302887
• LogD (pH = 7.4): 3.4508393
• Log P: 3.5314033
• Molar Refractivity: 67.1483 cm^3
• Polarizability: 26.642738 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false