2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]-2-(triphenyl-lambda5-phosphanylidene)acetonitrile
Formula:C28H19N2O2PS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]-2-(triphenyl-lambda5-phosphanylidene)acetonitrile is not a drug-like molecule.
| MolName | 2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]-2-(triphenyl-lambda5-phosphanylidene)acetonitrile |
| MolecularFormula | C28H19N2O2PS |
| Smiles | N#CC(C(S/C1=C/c2ccco2)=NC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C28H19N2O2PS/c29-20-25(28-30-27(31)26(34-28)19-21-11-10-18-32-21)33(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19H |
| InChIK | JQCQGPRRGJIWFY-UHFFFAOYSA-N |
| TotalMolweight | 478.511 |
| Molweight | 478.511 |
| MonoisotopicMass | 478.090485 |
| CLogP | 5.0375 |
| CLogS | -6.806 |
| H Acceptors | 4 |
| TotalSurfaceArea | 362.3 |
| Relative PSA | 0.20339 |
| PolarSurfaceArea | 101.47 |
| Druglikeness | -11.345 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.38235 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 14 |
| StereoCon |
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1 - 2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]-2-(triphenyl-lambda5-phosphanylidene)acetonitrile | 2 - 2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]-2-(triphenyl-lambda5-phosphanylidene)acetonitrile
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