6-nitro-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
Formula:C16H9N2O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-nitro-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole is a drug-like molecule.
| MolName | 6-nitro-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole |
| MolecularFormula | C16H9N2O2F3S |
| Smiles | [O-][N+](c(cc1)cc2c1nc(/C=C/c1c(C(F)(F)F)cccc1)s2)=O |
| InChI | InChI=1S/C16H9F3N2O2S/c17-16(18,19)12-4-2-1-3-10(12)5-8-15-20-13-7-6-11(21(22)23)9-14(13)24-15/h1-9H |
| InChIK | WTPAXUIOXNCDCL-UHFFFAOYSA-N |
| TotalMolweight | 350.319 |
| Molweight | 350.319 |
| MonoisotopicMass | 350.033682 |
| CLogP | 3.8005 |
| CLogS | -5.254 |
| H Acceptors | 4 |
| TotalSurfaceArea | 241.95 |
| Relative PSA | 0.25522 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | -11.541 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-nitro-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole | 2 - 6-nitro-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off