2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 700585
• Molecular Formular: C13H14N2OS2
• Molecular Mass: 278.39306
• Monoisotopic Mass: 278.05475508
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)Cc1csc(n1)C
• InChI: InChI=1S/C13H14N2OS2/c1-9-14-10(8-18-9)7-13(16)15-5-4-11(15)12-3-2-6-17-12/h2-3,6,8,11H,4-5,7H2,1H3
• InChIKey: GJKHPSQUFSOBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethanone
• Synonyms: 2-methyl-4-{2-oxo-2-[2-(2-thienyl)-1-azetidinyl]ethyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0033104
• LogD (pH = 7.4): 2.0046506
• Log P: 2.0046678
• Molar Refractivity: 72.3274 cm^3
• Polarizability: 27.834362 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.55
• LOG S: -2.55
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3