(E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Formula:C17H8N5O4F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide |
| MolecularFormula | C17H8N5O4F3S |
| Smiles | N#C/C(/C(Nc1nnc(C(F)(F)F)s1)=O)=C\c1ccc(-c2cc([N+]([O-])=O)ccc2)o1 |
| InChI | InChI=1S/C17H8F3N5O4S/c18-17(19,20)15-23-24-16(30-15)22-14(26)10(8-21)7-12-4-5-13(29-12)9-2-1-3-11(6-9)25(27)28/h1-7H,(H,22,24,26) |
| InChIK | PBLJVZYROPZANT-UHFFFAOYSA-N |
| TotalMolweight | 435.342 |
| Molweight | 435.342 |
| MonoisotopicMass | 435.024909 |
| CLogP | 2.6969 |
| CLogS | -5.675 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 304.69 |
| Relative PSA | 0.40989 |
| PolarSurfaceArea | 165.87 |
| Druglikeness | -17.086 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide | 2 - (E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
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