[2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-bromobenzoate
Formula:C28H19N4O6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-bromobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-bromobenzoate |
| MolecularFormula | C28H19N4O6BrS |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(/C(/NC(c2ccccc2)=O)=C\c2cccs2)=O)c1OC(c1cccc(Br)c1)=O)=O |
| InChI | InChI=1S/C28H19BrN4O6S/c29-21-9-4-8-19(14-21)28(36)39-25-12-11-22(33(37)38)15-20(25)17-30-32-27(35)24(16-23-10-5-13-40-23)31-26(34)18-6-2-1-3-7-18/h1-17H,(H,31,34)(H,32,35) |
| InChIK | CUSSOCULRQXRDH-UHFFFAOYSA-N |
| TotalMolweight | 619.451 |
| Molweight | 619.451 |
| MonoisotopicMass | 618.020867 |
| CLogP | 5.919 |
| CLogS | -8.24 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 426.42 |
| Relative PSA | 0.31502 |
| PolarSurfaceArea | 170.92 |
| Druglikeness | 0.58839 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.475 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-bromobenzoate | 2 - [2-[(Z)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-bromobenzoate
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