6-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,3-benzothiazole
Formula:C15H5N2O2F5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,3-benzothiazole is a drug-like molecule.
| MolName | 6-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,3-benzothiazole |
| MolecularFormula | C15H5N2O2F5S |
| Smiles | [O-][N+](c(cc1)cc2c1nc(/C=C/c(c(F)c(c(F)c1F)F)c1F)s2)=O |
| InChI | InChI=1S/C15H5F5N2O2S/c16-11-7(12(17)14(19)15(20)13(11)18)2-4-10-21-8-3-1-6(22(23)24)5-9(8)25-10/h1-5H |
| InChIK | LVZMLABAWRMSJJ-UHFFFAOYSA-N |
| TotalMolweight | 372.273 |
| Molweight | 372.273 |
| MonoisotopicMass | 371.999188 |
| CLogP | 3.4562 |
| CLogS | -6.046 |
| H Acceptors | 4 |
| TotalSurfaceArea | 244.24 |
| Relative PSA | 0.25283 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | -5.6912 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; polyhalo aromatic ring |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,3-benzothiazole | 2 - 6-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,3-benzothiazole
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