4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile
Formula:C20H16N4O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile is not a drug-like molecule.
| MolName | 4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile |
| MolecularFormula | C20H16N4O2S |
| Smiles | N#Cc1ccc(/C=N\Nc2ncc(-c(cc3)cc4c3OCCCO4)s2)cc1 |
| InChI | InChI=1S/C20H16N4O2S/c21-11-14-2-4-15(5-3-14)12-23-24-20-22-13-19(27-20)16-6-7-17-18(10-16)26-9-1-8-25-17/h2-7,10,12-13H,1,8-9H2,(H,22,24) |
| InChIK | VAHNPGNJZADXDE-UHFFFAOYSA-N |
| TotalMolweight | 376.439 |
| Molweight | 376.439 |
| MonoisotopicMass | 376.099396 |
| CLogP | 6.5209 |
| CLogS | -6.214 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 293.19 |
| Relative PSA | 0.29967 |
| PolarSurfaceArea | 107.77 |
| Druglikeness | -1.6406 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile | 2 - 4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile
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