(E)-N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
Formula:C18H18NO4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C18H18NO4BrS |
| Smiles | O=C(/C=C/c1ccco1)N(Cc1cccc(Br)c1)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C18H18BrNO4S/c19-15-4-1-3-14(11-15)12-20(16-8-10-25(22,23)13-16)18(21)7-6-17-5-2-9-24-17/h1-7,9,11,16H,8,10,12-13H2/t16-/m0/s1 |
| InChIK | SUZNSWYXPAZGRN-INIZCTEOSA-N |
| TotalMolweight | 424.314 |
| Molweight | 424.314 |
| MonoisotopicMass | 423.01399 |
| CLogP | 2.3898 |
| CLogS | -4.012 |
| H Acceptors | 5 |
| TotalSurfaceArea | 278.51 |
| Relative PSA | 0.21285 |
| PolarSurfaceArea | 75.97 |
| Druglikeness | -3.911 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide | 2 - (E)-N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
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