4-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 123552
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(nc(sc1C)N)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1sc(c(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C11H10N2O2S/c1-6-10(13-11(12)16-6)7-2-3-8-9(4-7)15-5-14-8/h2-4H,5H2,1H3,(H2,12,13)
• InChIKey: OYDIWYBKYNFSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(benzo[d][1,3]dioxol-5-yl)-5-methylthiazol-2-amine

Database IDs

• PubChem SID: 162217905
• PubChem CID: 22693689

CALCULATED PROPERTIES

• Acid pKa: 17.665253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7380154
• LogD (pH = 7.4): 2.788842
• Log P: 2.7895327
• Molar Refractivity: 61.0275 cm^3
• Polarizability: 24.404749 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true