[3-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H14N2O3ClIS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H14N2O3ClIS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1cccc(/C=N\NC(c(cccc2)c2I)=O)c1 |
| InChI | InChI=1S/C23H14ClIN2O3S/c24-20-17-9-2-4-11-19(17)31-21(20)23(29)30-15-7-5-6-14(12-15)13-26-27-22(28)16-8-1-3-10-18(16)25/h1-13H,(H,27,28) |
| InChIK | FQZWVLPHOBWUQL-UHFFFAOYSA-N |
| TotalMolweight | 560.794 |
| Molweight | 560.794 |
| MonoisotopicMass | 559.945838 |
| CLogP | 6.5964 |
| CLogS | -8.292 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 346.74 |
| Relative PSA | 0.22902 |
| PolarSurfaceArea | 96 |
| Druglikeness | 5.7827 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - [3-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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