(2Z)-N-benzyl-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
Formula:C26H20N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2Z)-N-benzyl-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is not a drug-like molecule.
| MolName | (2Z)-N-benzyl-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide |
| MolecularFormula | C26H20N3O2BrS |
| Smiles | N#C/C(/C(NCc1ccccc1)=O)=C(\N1c(cc2)ccc2Br)/SC(Cc2ccccc2)C1=O |
| InChI | InChI=1S/C26H20BrN3O2S/c27-20-11-13-21(14-12-20)30-25(32)23(15-18-7-3-1-4-8-18)33-26(30)22(16-28)24(31)29-17-19-9-5-2-6-10-19/h1-14,23H,15,17H2,(H,29,31)/t23-/m1/s1 |
| InChIK | QHUNQVGQLVNWQO-HSZRJFAPSA-N |
| TotalMolweight | 518.434 |
| Molweight | 518.434 |
| MonoisotopicMass | 517.045958 |
| CLogP | 5.1497 |
| CLogS | -6.464 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 357.31 |
| Relative PSA | 0.2019 |
| PolarSurfaceArea | 98.5 |
| Druglikeness | -0.22189 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2Z)-N-benzyl-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide | 2 - (2Z)-N-benzyl-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
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