(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanenitrile
Formula:C17H7N2O2F5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanenitrile is a drug-like molecule.
| MolName | (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanenitrile |
| MolecularFormula | C17H7N2O2F5S |
| Smiles | N#C[C@@H](C(COc(c(F)c(c(F)c1F)F)c1F)=O)c1nc(cccc2)c2s1 |
| InChI | InChI=1S/C17H7F5N2O2S/c18-11-12(19)14(21)16(15(22)13(11)20)26-6-9(25)7(5-23)17-24-8-3-1-2-4-10(8)27-17/h1-4,7H,6H2/t7-/m0/s1 |
| InChIK | LYBDZRMRYRAORX-ZETCQYMHSA-N |
| TotalMolweight | 398.311 |
| Molweight | 398.311 |
| MonoisotopicMass | 398.014838 |
| CLogP | 3.0235 |
| CLogS | -5.341 |
| H Acceptors | 4 |
| TotalSurfaceArea | 269.79 |
| Relative PSA | 0.25179 |
| PolarSurfaceArea | 91.22 |
| Druglikeness | -3.3316 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanenitrile | 2 - (2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanenitrile
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