(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
Formula:C21H11N3OS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N3OS2 |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c1ccc(-c2nc(cccc3)c3s2)o1 |
| InChI | InChI=1S/C21H11N3OS2/c22-12-13(20-23-15-5-1-3-7-18(15)26-20)11-14-9-10-17(25-14)21-24-16-6-2-4-8-19(16)27-21/h1-11H |
| InChIK | QQOXJLIQEROQSA-UHFFFAOYSA-N |
| TotalMolweight | 385.47 |
| Molweight | 385.47 |
| MonoisotopicMass | 385.034352 |
| CLogP | 4.4517 |
| CLogS | -4.828 |
| H Acceptors | 4 |
| TotalSurfaceArea | 287.49 |
| Relative PSA | 0.3142 |
| PolarSurfaceArea | 119.19 |
| Druglikeness | -1.9459 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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