[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 5-bromothiophene-2-carboxylate
Formula:C21H11N2O2BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 5-bromothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 5-bromothiophene-2-carboxylate |
| MolecularFormula | C21H11N2O2BrS2 |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1OC(c(s1)ccc1Br)=O |
| InChI | InChI=1S/C21H11BrN2O2S2/c22-19-10-9-18(27-19)21(25)26-15-7-5-13(6-8-15)11-14(12-23)20-24-16-3-1-2-4-17(16)28-20/h1-11H |
| InChIK | BCRQKHAIWHFQCP-UHFFFAOYSA-N |
| TotalMolweight | 467.366 |
| Molweight | 467.366 |
| MonoisotopicMass | 465.944529 |
| CLogP | 5.5668 |
| CLogS | -6.224 |
| H Acceptors | 4 |
| TotalSurfaceArea | 310.82 |
| Relative PSA | 0.28406 |
| PolarSurfaceArea | 119.46 |
| Druglikeness | -5.8385 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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