N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
Formula:C22H15N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C22H15N3O2S |
| Smiles | C(C1=C(c2ccccc2)Oc(cccc2)c2O1)=N\Nc1nc(cccc2)c2s1 |
| InChI | InChI=1S/C22H15N3O2S/c1-2-8-15(9-3-1)21-19(26-17-11-5-6-12-18(17)27-21)14-23-25-22-24-16-10-4-7-13-20(16)28-22/h1-14H,(H,24,25) |
| InChIK | JLLAYDHWOPMADN-UHFFFAOYSA-N |
| TotalMolweight | 385.446 |
| Molweight | 385.446 |
| MonoisotopicMass | 385.088497 |
| CLogP | 6.923 |
| CLogS | -5.7 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 287.72 |
| Relative PSA | 0.25824 |
| PolarSurfaceArea | 83.98 |
| Druglikeness | 2.4056 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
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