N-[(Z)-(2-nitrophenyl)methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
Formula:C21H13N6O3F3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(2-nitrophenyl)methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(2-nitrophenyl)methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide |
| MolecularFormula | C21H13N6O3F3S |
| Smiles | [O-][N+](c1c(/C=N\NC(c2csc(-n3nc(C(F)(F)F)cc3-c3ccccc3)n2)=O)cccc1)=O |
| InChI | InChI=1S/C21H13F3N6O3S/c22-21(23,24)18-10-17(13-6-2-1-3-7-13)29(28-18)20-26-15(12-34-20)19(31)27-25-11-14-8-4-5-9-16(14)30(32)33/h1-12H,(H,27,31) |
| InChIK | DCWDQQXUVRSGQO-UHFFFAOYSA-N |
| TotalMolweight | 486.433 |
| Molweight | 486.433 |
| MonoisotopicMass | 486.072193 |
| CLogP | 3.6613 |
| CLogS | -5.442 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 342.3 |
| Relative PSA | 0.33772 |
| 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 | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(2-nitrophenyl)methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide | 2 - N-[(Z)-(2-nitrophenyl)methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off