(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
Formula:C24H14N3O2Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide |
| MolecularFormula | C24H14N3O2Cl3S |
| Smiles | N#C/C(/C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)=O)=C\c1ccc(-c2cc(Cl)ccc2)o1 |
| InChI | InChI=1S/C24H14Cl3N3O2S/c25-17-5-1-3-14(9-17)21-8-7-18(32-21)10-16(12-28)23(31)30-24-29-13-19(33-24)11-15-4-2-6-20(26)22(15)27/h1-10,13H,11H2,(H,29,30,31) |
| InChIK | NALJZUBLIDNHSY-UHFFFAOYSA-N |
| TotalMolweight | 514.819 |
| Molweight | 514.819 |
| MonoisotopicMass | 512.987228 |
| CLogP | 7.2686 |
| CLogS | -8.992 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 372.58 |
| Relative PSA | 0.22411 |
| PolarSurfaceArea | 107.16 |
| Druglikeness | 0.5528 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide | 2 - (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
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