3-[[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
Formula:C21H15N4O3BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is a drug-like molecule.
| MolName | 3-[[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile |
| MolecularFormula | C21H15N4O3BrS |
| Smiles | N#CCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C21H15BrN4O3S/c22-16-8-6-15(7-9-16)19-11-10-17(29-19)14-24-26(13-3-12-23)21-18-4-1-2-5-20(18)30(27,28)25-21/h1-2,4-11,14H,3,13H2 |
| InChIK | CEEYLNIYTHSTBX-UHFFFAOYSA-N |
| TotalMolweight | 483.345 |
| Molweight | 483.345 |
| MonoisotopicMass | 482.004822 |
| CLogP | 4.6469 |
| CLogS | -6.234 |
| H Acceptors | 7 |
| TotalSurfaceArea | 323.44 |
| Relative PSA | 0.25606 |
| PolarSurfaceArea | 107.41 |
| Druglikeness | -1.9439 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile | 2 - 3-[[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
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