4-[(Z)-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile
Formula:C19H14N4O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-[(Z)-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile is not a drug-like molecule.
| MolName | 4-[(Z)-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile |
| MolecularFormula | C19H14N4O2S |
| Smiles | N#Cc1ccc(/C=N\Nc2nc(-c(cc3)cc4c3OCCO4)cs2)cc1 |
| InChI | InChI=1S/C19H14N4O2S/c20-10-13-1-3-14(4-2-13)11-21-23-19-22-16(12-26-19)15-5-6-17-18(9-15)25-8-7-24-17/h1-6,9,11-12H,7-8H2,(H,22,23) |
| InChIK | XLHUJNQZAPSLSH-UHFFFAOYSA-N |
| TotalMolweight | 362.412 |
| Molweight | 362.412 |
| MonoisotopicMass | 362.083746 |
| CLogP | 6.0308 |
| CLogS | -5.615 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 279.43 |
| Relative PSA | 0.31443 |
| PolarSurfaceArea | 107.77 |
| Druglikeness | -7.6495 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile | 2 - 4-[(Z)-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile
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