(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
Formula:C16H9N2OBrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile |
| MolecularFormula | C16H9N2OBrS |
| Smiles | N#C/C(/c1nc(-c2cccc(Br)c2)cs1)=C\c1ccco1 |
| InChI | InChI=1S/C16H9BrN2OS/c17-13-4-1-3-11(7-13)15-10-21-16(19-15)12(9-18)8-14-5-2-6-20-14/h1-8,10H |
| InChIK | IPWVRLIYDAFHHN-UHFFFAOYSA-N |
| TotalMolweight | 357.23 |
| Molweight | 357.23 |
| MonoisotopicMass | 355.961894 |
| CLogP | 3.8268 |
| CLogS | -4.953 |
| H Acceptors | 3 |
| TotalSurfaceArea | 242.22 |
| Relative PSA | 0.24358 |
| PolarSurfaceArea | 78.06 |
| Druglikeness | -3.7822 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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