(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
Formula:C28H18N3O2FS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide |
| MolecularFormula | C28H18N3O2FS |
| Smiles | N#C/C(/C(Nc1ncc(Cc2cccc3ccccc23)s1)=O)=C\c1ccc(-c(cccc2)c2F)o1 |
| InChI | InChI=1S/C28H18FN3O2S/c29-25-11-4-3-10-24(25)26-13-12-21(34-26)14-20(16-30)27(33)32-28-31-17-22(35-28)15-19-8-5-7-18-6-1-2-9-23(18)19/h1-14,17H,15H2,(H,31,32,33) |
| InChIK | VXRRVUIDPCVZKM-UHFFFAOYSA-N |
| TotalMolweight | 479.534 |
| Molweight | 479.534 |
| MonoisotopicMass | 479.110375 |
| CLogP | 6.7458 |
| CLogS | -8.704 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 367.27 |
| Relative PSA | 0.22735 |
| PolarSurfaceArea | 107.16 |
| Druglikeness | -0.84418 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide | 2 - (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
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