(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enenitrile
Formula:C20H11N2OClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H11N2OClS |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c1ccc(-c2cccc(Cl)c2)o1 |
| InChI | InChI=1S/C20H11ClN2OS/c21-15-5-3-4-13(10-15)18-9-8-16(24-18)11-14(12-22)20-23-17-6-1-2-7-19(17)25-20/h1-11H |
| InChIK | OKHDCHLERQYSMN-UHFFFAOYSA-N |
| TotalMolweight | 362.839 |
| Molweight | 362.839 |
| MonoisotopicMass | 362.02806 |
| CLogP | 4.8847 |
| CLogS | -6.089 |
| H Acceptors | 3 |
| TotalSurfaceArea | 273.61 |
| Relative PSA | 0.21564 |
| PolarSurfaceArea | 78.06 |
| Druglikeness | -1.8778 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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