2-amino-N-(butan-2-yl)-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 10939
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(nc2c(s1)cc(C(=O)NC(C)CC)cc2)N
• Canonical SMILES: CCC(NC(=O)c1ccc2c(c1)sc(n2)N)C
• InChI: InChI=1S/C12H15N3OS/c1-3-7(2)14-11(16)8-4-5-9-10(6-8)17-12(13)15-9/h4-7H,3H2,1-2H3,(H2,13,15)(H,14,16)
• InChIKey: XJTPKTRRDCCDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(butan-2-yl)-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-(sec-butyl)-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-Aminobenzothiazole-6-carboxylic acid sec-butylamide

Database IDs

• CAS Number: 320740-71-4
• MDL Number: MFCD00608307
• PubChem SID: 160974246
• PubChem CID: 3147198

CALCULATED PROPERTIES

• Acid pKa: 14.770656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.321395
• LogD (pH = 7.4): 2.338791
• Log P: 2.3390176
• Molar Refractivity: 68.9689 cm^3
• Polarizability: 26.949602 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false