2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 421734
• Molecular Formular: C14H16N2OS2
• Molecular Mass: 292.41964
• Monoisotopic Mass: 292.07040514
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)Cc1sc(nc1C)C
• InChI: InChI=1S/C14H16N2OS2/c1-9-13(19-10(2)15-9)8-14(17)16-6-5-11(16)12-4-3-7-18-12/h3-4,7,11H,5-6,8H2,1-2H3
• InChIKey: UHMFUOXGUFAPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethanone
• Synonyms: 2,4-dimethyl-5-{2-oxo-2-[2-(2-thienyl)azetidin-1-yl]ethyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.880747
• LogD (pH = 7.4): 1.8826034
• Log P: 1.8826271
• Molar Refractivity: 77.075 cm^3
• Polarizability: 29.586946 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: 2.01
• LOG S: -3.05
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3