[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-bromobenzoate
Formula:C23H13N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C23H13N2O2BrS |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C23H13BrN2O2S/c24-18-9-7-16(8-10-18)23(27)28-19-11-5-15(6-12-19)13-17(14-25)22-26-20-3-1-2-4-21(20)29-22/h1-13H |
| InChIK | WLNKUEYWQIKZGX-UHFFFAOYSA-N |
| TotalMolweight | 461.338 |
| Molweight | 461.338 |
| MonoisotopicMass | 459.988109 |
| CLogP | 5.4955 |
| CLogS | -6.197 |
| H Acceptors | 4 |
| TotalSurfaceArea | 314.88 |
| Relative PSA | 0.21573 |
| PolarSurfaceArea | 91.22 |
| Druglikeness | -4.7687 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-bromobenzoate | 2 - [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-bromobenzoate
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