2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazole-4-carboxamide
Formula:C19H12N5OF3S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazole-4-carboxamide is a drug-like molecule.
| MolName | 2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazole-4-carboxamide |
| MolecularFormula | C19H12N5OF3S2 |
| Smiles | O=C(c1csc(-n2nc(C(F)(F)F)cc2-c2ccccc2)n1)N/N=C\c1cccs1 |
| InChI | InChI=1S/C19H12F3N5OS2/c20-19(21,22)16-9-15(12-5-2-1-3-6-12)27(26-16)18-24-14(11-30-18)17(28)25-23-10-13-7-4-8-29-13/h1-11H,(H,25,28) |
| InChIK | MCVMKJWDMQUGGK-UHFFFAOYSA-N |
| TotalMolweight | 447.464 |
| Molweight | 447.464 |
| MonoisotopicMass | 447.043534 |
| CLogP | 4.6199 |
| CLogS | -4.992 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 314.57 |
| Relative PSA | 0.33551 |
| PolarSurfaceArea | 128.65 |
| Druglikeness | -3.3441 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazole-4-carboxamide | 2 - 2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazole-4-carboxamide
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