[2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C30H21N2O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C30H21N2O4ClS |
| Smiles | O=C(COc(cc1)ccc1-c1ccccc1)N/N=C\c(cccc1)c1OC(c(sc1c2cccc1)c2Cl)=O |
| InChI | InChI=1S/C30H21ClN2O4S/c31-28-24-11-5-7-13-26(24)38-29(28)30(35)37-25-12-6-4-10-22(25)18-32-33-27(34)19-36-23-16-14-21(15-17-23)20-8-2-1-3-9-20/h1-18H,19H2,(H,33,34) |
| InChIK | KTFUXTLJMBFLMB-UHFFFAOYSA-N |
| TotalMolweight | 541.026 |
| Molweight | 541.026 |
| MonoisotopicMass | 540.091055 |
| CLogP | 7.3934 |
| CLogS | -9.142 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 403.98 |
| Relative PSA | 0.22132 |
| PolarSurfaceArea | 105.23 |
| Druglikeness | 5.3832 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.60526 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 - [2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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