3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]amino]propanenitrile
Formula:C19H16N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]amino]propanenitrile is a drug-like molecule.
| MolName | 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]amino]propanenitrile |
| MolecularFormula | C19H16N4O2S |
| Smiles | N#CCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C19H16N4O2S/c20-13-7-15-23(21-14-6-10-16-8-2-1-3-9-16)19-17-11-4-5-12-18(17)26(24,25)22-19/h1-6,8-12,14H,7,15H2 |
| InChIK | OLDQDGATPYIXJP-UHFFFAOYSA-N |
| TotalMolweight | 364.428 |
| Molweight | 364.428 |
| MonoisotopicMass | 364.099396 |
| CLogP | 3.0011 |
| CLogS | -4.232 |
| H Acceptors | 6 |
| TotalSurfaceArea | 281.86 |
| Relative PSA | 0.24377 |
| PolarSurfaceArea | 94.27 |
| Druglikeness | -3.7276 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| 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-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]amino]propanenitrile | 2 - 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]amino]propanenitrile
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