2-[5-naphthalen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3-thiazole-4-carboxamide
Formula:C25H15N6O3F3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[5-naphthalen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3-thiazole-4-carboxamide is not a drug-like molecule.
| MolName | 2-[5-naphthalen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3-thiazole-4-carboxamide |
| MolecularFormula | C25H15N6O3F3S |
| Smiles | [O-][N+](c1c(/C=N\NC(c2csc(-n3nc(C(F)(F)F)cc3-c3cc4ccccc4cc3)n2)=O)cccc1)=O |
| InChI | InChI=1S/C25H15F3N6O3S/c26-25(27,28)22-12-21(17-10-9-15-5-1-2-6-16(15)11-17)33(32-22)24-30-19(14-38-24)23(35)31-29-13-18-7-3-4-8-20(18)34(36)37/h1-14H,(H,31,35) |
| InChIK | ILZGLHIKBAINJQ-UHFFFAOYSA-N |
| TotalMolweight | 536.493 |
| Molweight | 536.493 |
| MonoisotopicMass | 536.087843 |
| CLogP | 4.8557 |
| CLogS | -7.048 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 376.9 |
| Relative PSA | 0.30671 |
| PolarSurfaceArea | 146.23 |
| Druglikeness | -9.3519 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[5-naphthalen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3-thiazole-4-carboxamide | 2 - 2-[5-naphthalen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3-thiazole-4-carboxamide
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