methyl 4-({1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate
Chemical Structure Depiction of
methyl 4-({1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate
methyl 4-({1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate
Compound characteristics
| Compound ID: | Y500-5190 |
| Compound Name: | methyl 4-({1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate |
| Molecular Weight: | 460.43 |
| Molecular Formula: | C21 H15 F3 N4 O3 S |
| Smiles: | C/C(=C1/C(C(F)(F)F)=NN(C1=O)c1nc2ccccc2s1)Nc1ccc(cc1)C(=O)OC |
| Stereo: | ACHIRAL |
| logP: | 4.9796 |
| logD: | 3.3392 |
| logSw: | -4.7054 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.344 |
| InChI Key: | MYMIVTGCQRRSBM-UHFFFAOYSA-N |