2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
Formula:C20H13NOF2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole is not a drug-like molecule.
| MolName | 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole |
| MolecularFormula | C20H13NOF2S |
| Smiles | FC(Oc1ccc(/C=C/c2nc(c3ccccc3cc3)c3s2)cc1)F |
| InChI | InChI=1S/C20H13F2NOS/c21-20(22)24-15-9-5-13(6-10-15)7-12-18-23-19-16-4-2-1-3-14(16)8-11-17(19)25-18/h1-12,20H |
| InChIK | OBKPPRUACYMBOF-UHFFFAOYSA-N |
| TotalMolweight | 353.391 |
| Molweight | 353.391 |
| MonoisotopicMass | 353.06859 |
| CLogP | 5.2376 |
| CLogS | -6.244 |
| H Acceptors | 2 |
| TotalSurfaceArea | 258.62 |
| Relative PSA | 0.15981 |
| PolarSurfaceArea | 50.36 |
| Druglikeness | -1.9283 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole | 2 - 2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
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