(E)-3-(4-bromoanilino)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C18H11N3Br2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromoanilino)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-bromoanilino)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C18H11N3Br2S |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2Br)cs1)=C\Nc(cc1)ccc1Br |
| InChI | InChI=1S/C18H11Br2N3S/c19-14-3-1-12(2-4-14)17-11-24-18(23-17)13(9-21)10-22-16-7-5-15(20)6-8-16/h1-8,10-11,22H |
| InChIK | FFTBUXJZKOLZOL-UHFFFAOYSA-N |
| TotalMolweight | 461.18 |
| Molweight | 461.18 |
| MonoisotopicMass | 458.904039 |
| CLogP | 4.534 |
| CLogS | -6.051 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 282.62 |
| Relative PSA | 0.19938 |
| PolarSurfaceArea | 76.95 |
| Druglikeness | -3.4649 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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