(2E)-2-(1,3-benzothiazol-2-yl)-2-(2-oxo-1H-indol-3-ylidene)acetonitrile
Formula:C17H9N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-(1,3-benzothiazol-2-yl)-2-(2-oxo-1H-indol-3-ylidene)acetonitrile is a drug-like molecule.
| MolName | (2E)-2-(1,3-benzothiazol-2-yl)-2-(2-oxo-1H-indol-3-ylidene)acetonitrile |
| MolecularFormula | C17H9N3OS |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C(/c(cccc1)c1N1)\C1=O |
| InChI | InChI=1S/C17H9N3OS/c18-9-11(17-20-13-7-3-4-8-14(13)22-17)15-10-5-1-2-6-12(10)19-16(15)21/h1-8H,(H,19,21) |
| InChIK | IJOAATFMNIWUIY-UHFFFAOYSA-N |
| TotalMolweight | 303.344 |
| Molweight | 303.344 |
| MonoisotopicMass | 303.046632 |
| CLogP | 1.7389 |
| CLogS | -3.51 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 222.66 |
| Relative PSA | 0.31164 |
| PolarSurfaceArea | 94.02 |
| Druglikeness | -0.79121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (2E)-2-(1,3-benzothiazol-2-yl)-2-(2-oxo-1H-indol-3-ylidene)acetonitrile | 2 - (2E)-2-(1,3-benzothiazol-2-yl)-2-(2-oxo-1H-indol-3-ylidene)acetonitrile
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