[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C17H12N3O2ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is a drug-like molecule.
| MolName | [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C17H12N3O2ClS2 |
| Smiles | NC(N/N=C\c1cccc(OC(c(sc2c3cccc2)c3Cl)=O)c1)=S |
| InChI | InChI=1S/C17H12ClN3O2S2/c18-14-12-6-1-2-7-13(12)25-15(14)16(22)23-11-5-3-4-10(8-11)9-20-21-17(19)24/h1-9H,(H3,19,21,24) |
| InChIK | XZTRXKVWUTXXLE-UHFFFAOYSA-N |
| TotalMolweight | 389.886 |
| Molweight | 389.886 |
| MonoisotopicMass | 389.005944 |
| CLogP | 4.4897 |
| CLogS | -6.453 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 284.18 |
| Relative PSA | 0.38581 |
| PolarSurfaceArea | 137.04 |
| Druglikeness | 3.6479 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; 3-halo-enone; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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