(E)-N-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
Formula:C20H19NO3BrClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide |
| MolecularFormula | C20H19NO3BrClS |
| Smiles | O=C(/C=C/c(cccc1)c1Cl)N(Cc1cccc(Br)c1)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C20H19BrClNO3S/c21-17-6-3-4-15(12-17)13-23(18-10-11-27(25,26)14-18)20(24)9-8-16-5-1-2-7-19(16)22/h1-9,12,18H,10-11,13-14H2/t18-/m0/s1 |
| InChIK | APCMNNPQQIDVPU-SFHVURJKSA-N |
| TotalMolweight | 468.798 |
| Molweight | 468.798 |
| MonoisotopicMass | 466.995752 |
| CLogP | 3.8071 |
| CLogS | -5.066 |
| H Acceptors | 4 |
| TotalSurfaceArea | 304.24 |
| Relative PSA | 0.14847 |
| PolarSurfaceArea | 62.83 |
| Druglikeness | -3.3993 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-N-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide | 2 - (E)-N-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
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