2-bromo-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
Formula:C21H15N4OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-bromo-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 2-bromo-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide |
| MolecularFormula | C21H15N4OBrS |
| Smiles | O=C(c(cccc1)c1Br)N/N=C\c1cn(-c2cccs2)nc1-c1ccccc1 |
| InChI | InChI=1S/C21H15BrN4OS/c22-18-10-5-4-9-17(18)21(27)24-23-13-16-14-26(19-11-6-12-28-19)25-20(16)15-7-2-1-3-8-15/h1-14H,(H,24,27) |
| InChIK | RFLPYUZJKWECKD-UHFFFAOYSA-N |
| TotalMolweight | 451.347 |
| Molweight | 451.347 |
| MonoisotopicMass | 450.014992 |
| CLogP | 4.9813 |
| CLogS | -6.67 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 309.04 |
| Relative PSA | 0.24013 |
| PolarSurfaceArea | 87.52 |
| Druglikeness | 4.6967 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-bromo-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide | 2 - 2-bromo-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
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