(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
Formula:C16H9N3O3F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H9N3O3F2S |
| Smiles | [O-][N+](c1cccc(/C=C/C(Nc2nc(c(F)cc(F)c3)c3s2)=O)c1)=O |
| InChI | InChI=1S/C16H9F2N3O3S/c17-10-7-12(18)15-13(8-10)25-16(20-15)19-14(22)5-4-9-2-1-3-11(6-9)21(23)24/h1-8H,(H,19,20,22) |
| InChIK | QYNHMSKTEXFTQZ-UHFFFAOYSA-N |
| TotalMolweight | 361.327 |
| Molweight | 361.327 |
| MonoisotopicMass | 361.033268 |
| CLogP | 3.2187 |
| CLogS | -5.553 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 254.4 |
| Relative PSA | 0.33903 |
| PolarSurfaceArea | 116.05 |
| Druglikeness | -6.2426 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
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