6-[3-[(Z)-thiophen-2-ylmethylideneamino]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
Formula:C23H15N4O2F3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-[3-[(Z)-thiophen-2-ylmethylideneamino]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is not a drug-like molecule.
| MolName | 6-[3-[(Z)-thiophen-2-ylmethylideneamino]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one |
| MolecularFormula | C23H15N4O2F3S2 |
| Smiles | O=C1Nc(cc(cc2)C(N3/N=C\c4cccs4)=CS/C3=N\c3c(C(F)(F)F)cccc3)c2OC1 |
| InChI | InChI=1S/C23H15F3N4O2S2/c24-23(25,26)16-5-1-2-6-17(16)29-22-30(27-11-15-4-3-9-33-15)19(13-34-22)14-7-8-20-18(10-14)28-21(31)12-32-20/h1-11,13H,12H2,(H,28,31) |
| InChIK | PIEXFBQSWWGTHJ-UHFFFAOYSA-N |
| TotalMolweight | 500.524 |
| Molweight | 500.524 |
| MonoisotopicMass | 500.05885 |
| CLogP | 4.9413 |
| CLogS | -6.628 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 344.38 |
| Relative PSA | 0.28724 |
| PolarSurfaceArea | 119.83 |
| Druglikeness | -1.3429 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.41176 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 6-[3-[(Z)-thiophen-2-ylmethylideneamino]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one | 2 - 6-[3-[(Z)-thiophen-2-ylmethylideneamino]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
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