{"product_id":"ivan-juranic-synthesis-and-qsar-of-thia-derivatives-of-aroylacrylic-acids-9786209088827","title":"Synthesis and QSAR of thia-Derivatives of Aroylacrylic Acids","description":"Syntheses of thirty-one aroylacrylic acids, twenty-seven 2-[(carboxymethyl)sulfanyl]-4-oxo-4-arylbutanoic acids (CSAB), three 2-[(2-carboxyethyl)sulfanyl]-4-oxo-4-arylbutanoic acids, one 2-[(1-carboxyethylsulfanyl]-4-oxo-4-arylbutanoic acid, one 2-[(2-methoxy-2-oxoethyl)sulfanyl]-4-oxo-4-arylbutanoic acid and one 2-ethoxycarbonylmethylsulfanyl]-4-oxo-4-arylbutanoic acid, are described. Conformational preferences of CSAB in polar and non-polar solvents, DMSO and chloroform, are examined. Analysis of conformational preferences in solution (NAMFIS analysis) is performed, using 1H NMR, NOESY, J-HMBC spectra, and conformational assemblies of compound obtained by CS in Macro Model and OMEGA. Most abound conformers in non-polar chloroform have an extended shape - largest part of apolar surface area of molecules are exposed to solvent. Advantages of methods based on 3D structure of compounds for the estimation of n-octanol\/water partition coefficients (logP values) are briefly outlined. In 'extended' conformations divalent S atom could form non-covalent intermolecular interactions with other heteroatoms (O, N) in closest proximity.","brand":"Scholars' Press","offers":[{"title":"Default Title","offer_id":53794781987158,"sku":null,"price":0.0,"currency_code":"EUR","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0925\/5829\/5382\/files\/product_image_9786209088827_1_14c4fd7b-80f5-4307-bb2c-79b131a6c64a.jpg?v=1783371274","url":"https:\/\/www.momoxbooks.com\/products\/ivan-juranic-synthesis-and-qsar-of-thia-derivatives-of-aroylacrylic-acids-9786209088827","provider":"momoxbooks","version":"1.0","type":"link"}