(E)-3-(4-bromophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
Formula:C16H11N2OBrS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(4-bromophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide |
| MolecularFormula | C16H11N2OBrS2 |
| Smiles | O=C(/C=C/c(cc1)ccc1Br)Nc1nc(-c2cccs2)cs1 |
| InChI | InChI=1S/C16H11BrN2OS2/c17-12-6-3-11(4-7-12)5-8-15(20)19-16-18-13(10-22-16)14-2-1-9-21-14/h1-10H,(H,18,19,20) |
| InChIK | PHBARRIKQMOGQU-UHFFFAOYSA-N |
| TotalMolweight | 391.312 |
| Molweight | 391.312 |
| MonoisotopicMass | 389.949614 |
| CLogP | 5.2605 |
| CLogS | -5.764 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 257.76 |
| Relative PSA | 0.29559 |
| PolarSurfaceArea | 98.47 |
| Druglikeness | 1.1981 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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