(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
Formula:C21H12N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C21H12N4O4S |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c1ccc(-c2nc(cccc3)c3s2)o1 |
| InChI | InChI=1S/C21H12N4O4S/c22-12-13(20(26)23-14-5-7-15(8-6-14)25(27)28)11-16-9-10-18(29-16)21-24-17-3-1-2-4-19(17)30-21/h1-11H,(H,23,26) |
| InChIK | VZXZHLJQLDHHSQ-UHFFFAOYSA-N |
| TotalMolweight | 416.416 |
| Molweight | 416.416 |
| MonoisotopicMass | 416.057926 |
| CLogP | 3.1786 |
| CLogS | -5.165 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 311.07 |
| Relative PSA | 0.36622 |
| PolarSurfaceArea | 152.98 |
| Druglikeness | -4.6974 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide | 2 - (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
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