2-amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 12703
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: s1c(nc2c1cc(cc2)C(=O)N(CC)CC)N
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)sc(n2)N)CC
• InChI: InChI=1S/C12H15N3OS/c1-3-15(4-2)11(16)8-5-6-9-10(7-8)17-12(13)14-9/h5-7H,3-4H2,1-2H3,(H2,13,14)
• InChIKey: XMXLVNVGGJBUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-Amino-benzothiazole-6-carboxylic acid diethylamide

Database IDs

• CAS Number: 333434-07-4
• MDL Number: MFCD01450162
• PubChem SID: 160976010
• PubChem CID: 768109

CALCULATED PROPERTIES

• Molar Refractivity: 69.6714 cm^3
• Polarizability: 26.949541 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.24246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9630164
• LogD (pH = 7.4): 1.9801805
• Log P: 1.9804041

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false