4-[5-(dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-1,3-thiazol-2-amine

• ChemBase ID: 858868
• Molecular Formular: C12H11N3OS2
• Molecular Mass: 277.36524
• Monoisotopic Mass: 277.03435399
• SMILES: c1(c2c(onc2C)C)sc(c2nc(sc2)N)cc1
• Canonical SMILES: Nc1scc(n1)c1ccc(s1)c1c(C)noc1C
• InChI: InChI=1S/C12H11N3OS2/c1-6-11(7(2)16-15-6)10-4-3-9(18-10)8-5-17-12(13)14-8/h3-5H,1-2H3,(H2,13,14)
• InChIKey: AQYNWHUMCLAPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[5-(dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-1,3-thiazol-2-amine
• Synonyms: 4-[5-(3,5-dimethyl-4-isoxazolyl)-2-thienyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.57296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.628976
• LogD (pH = 7.4): 2.6368928
• Log P: 2.6369946
• Molar Refractivity: 73.1977 cm^3
• Polarizability: 29.325531 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.56
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2