N-(6-amino-1,3-benzothiazol-2-yl)-2-methylpropanamide hydrochloride

• ChemBase ID: 124370
• Molecular Formular: C11H14ClN3OS
• Molecular Mass: 271.76636
• Monoisotopic Mass: 271.05461076
• SMILES: c1(nc2c(s1)cc(N)cc2)NC(=O)C(C)C.Cl
• Canonical SMILES: O=C(C(C)C)Nc1nc2c(s1)cc(cc2)N.Cl
• InChI: InChI=1S/C11H13N3OS.ClH/c1-6(2)10(15)14-11-13-8-4-3-7(12)5-9(8)16-11;/h3-6H,12H2,1-2H3,(H,13,14,15);1H
• InChIKey: LJTNXTMNJNVEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1,3-benzothiazol-2-yl)-2-methylpropanamide hydrochloride
• IUPAC Traditional name: N-(6-amino-1,3-benzothiazol-2-yl)-2-methylpropanamide hydrochloride
• Synonyms: N-(6-aminobenzo[d]thiazol-2-yl)isobutyramide hydrochloride

Database IDs

• PubChem SID: 162218723
• PubChem CID: 51051979

CALCULATED PROPERTIES

• Acid pKa: 10.716057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4488354
• LogD (pH = 7.4): 2.449814
• Log P: 2.4500284
• Molar Refractivity: 65.3668 cm^3
• Polarizability: 25.318275 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl