[3-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C30H20N2O4Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C30H20N2O4Cl2S |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1cccc(/C=N\NC(c(cc2)ccc2OCc(cc2)ccc2Cl)=O)c1 |
| InChI | InChI=1S/C30H20Cl2N2O4S/c31-22-12-8-19(9-13-22)18-37-23-14-10-21(11-15-23)29(35)34-33-17-20-4-3-5-24(16-20)38-30(36)28-27(32)25-6-1-2-7-26(25)39-28/h1-17H,18H2,(H,34,35) |
| InChIK | UHBPHLNZUMJEQE-UHFFFAOYSA-N |
| TotalMolweight | 575.471 |
| Molweight | 575.471 |
| MonoisotopicMass | 574.052082 |
| CLogP | 8.1134 |
| CLogS | -9.353 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 419.4 |
| Relative PSA | 0.21319 |
| PolarSurfaceArea | 105.23 |
| Druglikeness | 5.2169 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.64103 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [3-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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