[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H16N3O2ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H16N3O2ClS2 |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1ccc(/C=N\NC(Nc2ccccc2)=S)cc1 |
| InChI | InChI=1S/C23H16ClN3O2S2/c24-20-18-8-4-5-9-19(18)31-21(20)22(28)29-17-12-10-15(11-13-17)14-25-27-23(30)26-16-6-2-1-3-7-16/h1-14H,(H2,26,27,30) |
| InChIK | BEQXLDWJSBXKLJ-UHFFFAOYSA-N |
| TotalMolweight | 465.984 |
| Molweight | 465.984 |
| MonoisotopicMass | 465.037244 |
| CLogP | 6.5499 |
| CLogS | -7.876 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 346.88 |
| Relative PSA | 0.30509 |
| PolarSurfaceArea | 123.05 |
| Druglikeness | 3.6694 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; 3-halo-enone; thio-amide/urea |
| Shape Index | 0.64516 |
| 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 | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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