N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
Formula:C21H15N2OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide |
| MolecularFormula | C21H15N2OF3S |
| Smiles | O=C(c1cc(CCc2c-3cccc2)c3s1)N/N=C\c1cc(C(F)(F)F)ccc1 |
| InChI | InChI=1S/C21H15F3N2OS/c22-21(23,24)16-6-3-4-13(10-16)12-25-26-20(27)18-11-15-9-8-14-5-1-2-7-17(14)19(15)28-18/h1-7,10-12H,8-9H2,(H,26,27) |
| InChIK | YTVZLFNXDWIOAZ-UHFFFAOYSA-N |
| TotalMolweight | 400.423 |
| Molweight | 400.423 |
| MonoisotopicMass | 400.085717 |
| CLogP | 6.2876 |
| CLogS | -7.168 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 286.17 |
| Relative PSA | 0.19698 |
| PolarSurfaceArea | 69.7 |
| Druglikeness | -2.2764 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide | 2 - N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
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