Evaluation of the physico-chemical properties that affected the experimental data was performed for 45 newly synthesized compounds, derivatives of 2,4-dioksotetrahydro-1,3-thiazole. In order to quantify molecular structure various molecular descriptors were calculated for each of the 45 compounds. Evaluation of physico-chemical properties was done by the partial least-squares (PLS) regression. Using PLS, some of the descriptors were identified as the most important for the experimental behavior. Proposed PLS model gives a good correlation between the experimental and calculated retention data.