(E)-3-anthracen-9-yl-2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
Formula:C28H18N3OFS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-anthracen-9-yl-2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-anthracen-9-yl-2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide |
| MolecularFormula | C28H18N3OFS |
| Smiles | N#C/C(/C(Nc1ncc(Cc(cc2)ccc2F)s1)=O)=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C28H18FN3OS/c29-22-11-9-18(10-12-22)13-23-17-31-28(34-23)32-27(33)21(16-30)15-26-24-7-3-1-5-19(24)14-20-6-2-4-8-25(20)26/h1-12,14-15,17H,13H2,(H,31,32,33) |
| InChIK | PCWNXGVOTRKYRF-UHFFFAOYSA-N |
| TotalMolweight | 463.535 |
| Molweight | 463.535 |
| MonoisotopicMass | 463.11546 |
| CLogP | 7.0013 |
| CLogS | -8.85 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 352.42 |
| Relative PSA | 0.1969 |
| PolarSurfaceArea | 94.02 |
| Druglikeness | -1.7578 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-anthracen-9-yl-2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide | 2 - (E)-3-anthracen-9-yl-2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
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