4-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzamide
Formula:C21H13N3O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzamide is a drug-like molecule.
| MolName | 4-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzamide |
| MolecularFormula | C21H13N3O2S |
| Smiles | NC(c(cc1)ccc1-c1ccc(/C=C(/c2nc(cccc3)c3s2)\C#N)o1)=O |
| InChI | InChI=1S/C21H13N3O2S/c22-12-15(21-24-17-3-1-2-4-19(17)27-21)11-16-9-10-18(26-16)13-5-7-14(8-6-13)20(23)25/h1-11H,(H2,23,25) |
| InChIK | UXFVJDGNCDWACJ-UHFFFAOYSA-N |
| TotalMolweight | 371.419 |
| Molweight | 371.419 |
| MonoisotopicMass | 371.072847 |
| CLogP | 3.366 |
| CLogS | -5.442 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 284.46 |
| Relative PSA | 0.30693 |
| PolarSurfaceArea | 121.15 |
| Druglikeness | -1.3595 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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