(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
Formula:C25H18N4OS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide |
| MolecularFormula | C25H18N4OS |
| Smiles | N#C/C(/C(Nc1nccs1)=O)=C\c(cc1)ccc1N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C25H18N4OS/c26-18-20(24(30)28-25-27-15-16-31-25)17-19-11-13-23(14-12-19)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-17H,(H,27,28,30) |
| InChIK | DLTAOWMJKSOQCW-UHFFFAOYSA-N |
| TotalMolweight | 422.511 |
| Molweight | 422.511 |
| MonoisotopicMass | 422.120131 |
| CLogP | 5.208 |
| CLogS | -7.679 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 333.17 |
| Relative PSA | 0.21893 |
| PolarSurfaceArea | 97.26 |
| Druglikeness | -0.282 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide | 2 - (E)-2-cyano-3-[4-(N-phenylanilino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
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