(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
Formula:C20H12N3OBrCl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide |
| MolecularFormula | C20H12N3OBrCl2S |
| Smiles | N#C/C(/C(Nc1ncc(Cc(cc2)ccc2Br)s1)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C20H12BrCl2N3OS/c21-15-4-1-12(2-5-15)7-17-11-25-20(28-17)26-19(27)14(10-24)8-13-3-6-16(22)9-18(13)23/h1-6,8-9,11H,7H2,(H,25,26,27) |
| InChIK | VICXHQAOPDYICC-UHFFFAOYSA-N |
| TotalMolweight | 493.211 |
| Molweight | 493.211 |
| MonoisotopicMass | 490.926147 |
| CLogP | 6.4489 |
| CLogS | -7.63 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 326.34 |
| Relative PSA | 0.21263 |
| PolarSurfaceArea | 94.02 |
| Druglikeness | -2.1524 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide | 2 - (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
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