ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[2-(diethylamino)-2-oxoethyl]sulfanyl}-7-oxo-2-sulfanylidene-6,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-3(2H)-yl}benzoate
Chemical Structure Depiction of
ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[2-(diethylamino)-2-oxoethyl]sulfanyl}-7-oxo-2-sulfanylidene-6,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-3(2H)-yl}benzoate
ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[2-(diethylamino)-2-oxoethyl]sulfanyl}-7-oxo-2-sulfanylidene-6,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-3(2H)-yl}benzoate
Compound characteristics
| Compound ID: | K286-3231 |
| Compound Name: | ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[2-(diethylamino)-2-oxoethyl]sulfanyl}-7-oxo-2-sulfanylidene-6,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-3(2H)-yl}benzoate |
| Molecular Weight: | 612.75 |
| Molecular Formula: | C28 H28 N4 O6 S3 |
| Smiles: | CCN(CC)C(CSC1=NC2=C(C(N1Cc1ccc3c(c1)OCO3)=O)SC(N2c1ccc(cc1)C(=O)OCC)=S)=O |
| Stereo: | ACHIRAL |
| logP: | 4.9993 |
| logD: | 4.9993 |
| logSw: | -4.6826 |
| Hydrogen bond acceptors count: | 14 |
| Polar surface area: | 81.111 |
| InChI Key: | HTWWMBNTJQUMKN-UHFFFAOYSA-N |