(E)-3-anthracen-9-yl-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
Formula:C29H17N3OClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-anthracen-9-yl-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-anthracen-9-yl-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide |
| MolecularFormula | C29H17N3OClF3S |
| Smiles | N#C/C(/C(Nc1ncc(Cc(cc2)cc(C(F)(F)F)c2Cl)s1)=O)=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C29H17ClF3N3OS/c30-26-10-9-17(12-25(26)29(31,32)33)11-21-16-35-28(38-21)36-27(37)20(15-34)14-24-22-7-3-1-5-18(22)13-19-6-2-4-8-23(19)24/h1-10,12-14,16H,11H2,(H,35,36,37) |
| InChIK | JRTBLGWTLAINLC-UHFFFAOYSA-N |
| TotalMolweight | 547.987 |
| Molweight | 547.987 |
| MonoisotopicMass | 547.073293 |
| CLogP | 8.3548 |
| CLogS | -10.05 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 390.95 |
| Relative PSA | 0.17749 |
| PolarSurfaceArea | 94.02 |
| Druglikeness | -7.5524 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-anthracen-9-yl-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide | 2 - (E)-3-anthracen-9-yl-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
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