2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetonitrile
Formula:C16H12N4OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetonitrile is not a drug-like molecule.
| MolName | 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetonitrile |
| MolecularFormula | C16H12N4OS |
| Smiles | N#CCOc1ccc(/C=N\Nc2nc(cccc3)c3s2)cc1 |
| InChI | InChI=1S/C16H12N4OS/c17-9-10-21-13-7-5-12(6-8-13)11-18-20-16-19-14-3-1-2-4-15(14)22-16/h1-8,11H,10H2,(H,19,20) |
| InChIK | NKUUPUGNUOCZOC-UHFFFAOYSA-N |
| TotalMolweight | 308.364 |
| Molweight | 308.364 |
| MonoisotopicMass | 308.073181 |
| CLogP | 5.2252 |
| CLogS | -4.582 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 244.01 |
| Relative PSA | 0.31909 |
| PolarSurfaceArea | 98.54 |
| Druglikeness | -2.2384 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetonitrile | 2 - 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetonitrile
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