[2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C22H15N2O4ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C22H15N2O4ClS2 |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1c(/C=N\NS(c2ccccc2)(=O)=O)cccc1 |
| InChI | InChI=1S/C22H15ClN2O4S2/c23-20-17-11-5-7-13-19(17)30-21(20)22(26)29-18-12-6-4-8-15(18)14-24-25-31(27,28)16-9-2-1-3-10-16/h1-14,25H |
| InChIK | XTZMTAPRGQVULC-UHFFFAOYSA-N |
| TotalMolweight | 470.956 |
| Molweight | 470.956 |
| MonoisotopicMass | 470.016175 |
| CLogP | 5.2348 |
| CLogS | -5.471 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 331.29 |
| Relative PSA | 0.28661 |
| PolarSurfaceArea | 121.45 |
| Druglikeness | -2.5229 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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