(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyano-N-(2,4-difluorophenyl)ethanethioamide
Formula:C16H9N3F2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyano-N-(2,4-difluorophenyl)ethanethioamide is a drug-like molecule.
| MolName | (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyano-N-(2,4-difluorophenyl)ethanethioamide |
| MolecularFormula | C16H9N3F2S2 |
| Smiles | N#C/C(/C(Nc(ccc(F)c1)c1F)=S)=C1/Sc(cccc2)c2N1 |
| InChI | InChI=1S/C16H9F2N3S2/c17-9-5-6-12(11(18)7-9)20-15(22)10(8-19)16-21-13-3-1-2-4-14(13)23-16/h1-7,21H,(H,20,22) |
| InChIK | NGWLMHYJPCFDTL-UHFFFAOYSA-N |
| TotalMolweight | 345.396 |
| Molweight | 345.396 |
| MonoisotopicMass | 345.020593 |
| CLogP | 2.8162 |
| CLogS | -6.263 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 249.97 |
| Relative PSA | 0.32792 |
| PolarSurfaceArea | 105.24 |
| Druglikeness | -5.1675 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; thio-amide/urea |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyano-N-(2,4-difluorophenyl)ethanethioamide | 2 - (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyano-N-(2,4-difluorophenyl)ethanethioamide
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