4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
Formula:C23H16N3OF3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide |
| MolecularFormula | C23H16N3OF3S2 |
| Smiles | O=C(c1ccc(CSc2nc(cccc3)c3s2)cc1)N/N=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C23H16F3N3OS2/c24-23(25,26)18-11-7-15(8-12-18)13-27-29-21(30)17-9-5-16(6-10-17)14-31-22-28-19-3-1-2-4-20(19)32-22/h1-13H,14H2,(H,29,30) |
| InChIK | AKPRNRMKFFABLR-UHFFFAOYSA-N |
| TotalMolweight | 471.526 |
| Molweight | 471.526 |
| MonoisotopicMass | 471.068686 |
| CLogP | 6.5132 |
| CLogS | -7.764 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 336.76 |
| Relative PSA | 0.2519 |
| PolarSurfaceArea | 107.89 |
| Druglikeness | -2.4775 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide | 2 - 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
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