3-[[(Z)-benzylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
Formula:C17H14N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[(Z)-benzylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is a drug-like molecule.
| MolName | 3-[[(Z)-benzylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile |
| MolecularFormula | C17H14N4O2S |
| Smiles | N#CCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c1ccccc1 |
| InChI | InChI=1S/C17H14N4O2S/c18-11-6-12-21(19-13-14-7-2-1-3-8-14)17-15-9-4-5-10-16(15)24(22,23)20-17/h1-5,7-10,13H,6,12H2 |
| InChIK | FJGYFCWNGVWZEO-UHFFFAOYSA-N |
| TotalMolweight | 338.39 |
| Molweight | 338.39 |
| MonoisotopicMass | 338.083746 |
| CLogP | 2.9828 |
| CLogS | -3.94 |
| H Acceptors | 6 |
| TotalSurfaceArea | 255.36 |
| Relative PSA | 0.26907 |
| PolarSurfaceArea | 94.27 |
| Druglikeness | -2.6896 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[[(Z)-benzylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile | 2 - 3-[[(Z)-benzylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
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