(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
Formula:C14H9N3O2F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide |
| MolecularFormula | C14H9N3O2F2S |
| Smiles | N#C/C(/C(Nc1nccs1)=O)=C\c(cccc1)c1OC(F)F |
| InChI | InChI=1S/C14H9F2N3O2S/c15-13(16)21-11-4-2-1-3-9(11)7-10(8-17)12(20)19-14-18-5-6-22-14/h1-7,13H,(H,18,19,20) |
| InChIK | JATYJEMXVVMTCN-UHFFFAOYSA-N |
| TotalMolweight | 321.306 |
| Molweight | 321.306 |
| MonoisotopicMass | 321.038353 |
| CLogP | 2.783 |
| CLogS | -4.125 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 238.55 |
| Relative PSA | 0.3328 |
| PolarSurfaceArea | 103.25 |
| Druglikeness | -3.6939 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide | 2 - (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
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