6-chloro-4,7-dimethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 122320
• Molecular Formular: C9H9ClN2O2S
• Molecular Mass: 244.69796
• Monoisotopic Mass: 244.00732622
• SMILES: c12c(nc(s1)N)c(cc(c2OC)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(c2c1nc(s2)N)OC
• InChI: InChI=1S/C9H9ClN2O2S/c1-13-5-3-4(10)7(14-2)8-6(5)12-9(11)15-8/h3H,1-2H3,(H2,11,12)
• InChIKey: ZLHNOONVBJQEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4,7-dimethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-4,7-dimethoxy-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-4,7-dimethoxybenzo[d]thiazol-2-amine

Database IDs

• PubChem SID: 162216673
• PubChem CID: 350164

CALCULATED PROPERTIES

• Acid pKa: 17.929674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2301533
• LogD (pH = 7.4): 2.2571418
• Log P: 2.257498
• Molar Refractivity: 59.0336 cm^3
• Polarizability: 23.733543 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true