[4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H15N3O2Cl2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H15N3O2Cl2S2 |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1ccc(/C=N\NC(Nc2cccc(Cl)c2)=S)cc1 |
| InChI | InChI=1S/C23H15Cl2N3O2S2/c24-15-4-3-5-16(12-15)27-23(31)28-26-13-14-8-10-17(11-9-14)30-22(29)21-20(25)18-6-1-2-7-19(18)32-21/h1-13H,(H2,27,28,31) |
| InChIK | SPZHMBABDAEHTC-UHFFFAOYSA-N |
| TotalMolweight | 500.429 |
| Molweight | 500.429 |
| MonoisotopicMass | 498.998271 |
| CLogP | 7.1559 |
| CLogS | -8.612 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 362.3 |
| Relative PSA | 0.29211 |
| 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 | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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