2-[(E)-2-(4-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole
Formula:C19H12N2O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-(4-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-2-(4-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole |
| MolecularFormula | C19H12N2O2S |
| Smiles | [O-][N+](c1ccc(/C=C/c2nc(c3ccccc3cc3)c3s2)cc1)=O |
| InChI | InChI=1S/C19H12N2O2S/c22-21(23)15-9-5-13(6-10-15)7-12-18-20-19-16-4-2-1-3-14(16)8-11-17(19)24-18/h1-12H |
| InChIK | JZDDQPWMVDLQQA-UHFFFAOYSA-N |
| TotalMolweight | 332.382 |
| Molweight | 332.382 |
| MonoisotopicMass | 332.061948 |
| CLogP | 4.1466 |
| CLogS | -6.082 |
| H Acceptors | 4 |
| TotalSurfaceArea | 247.09 |
| Relative PSA | 0.24991 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | -4.3512 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(4-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole | 2 - 2-[(E)-2-(4-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole
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