3-[[(Z)-(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
Formula:C21H23N4O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[[(Z)-(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is not a drug-like molecule.
| MolName | 3-[[(Z)-(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide |
| MolecularFormula | C21H23N4O4BrS |
| Smiles | O=C(CCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c(o1)ccc1Br)NC1CCCCC1 |
| InChI | InChI=1S/C21H23BrN4O4S/c22-19-11-10-16(30-19)14-23-26(13-12-20(27)24-15-6-2-1-3-7-15)21-17-8-4-5-9-18(17)31(28,29)25-21/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,24,27) |
| InChIK | QFYKIWBHZDUZRK-UHFFFAOYSA-N |
| TotalMolweight | 507.408 |
| Molweight | 507.408 |
| MonoisotopicMass | 506.062337 |
| CLogP | 3.9816 |
| CLogS | -5.112 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 338.98 |
| Relative PSA | 0.27659 |
| PolarSurfaceArea | 112.72 |
| Druglikeness | 0.29047 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[[(Z)-(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide | 2 - 3-[[(Z)-(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
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