(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C21H12N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C21H12N4O4S |
| Smiles | N#C/C(/C(Nc1nc(cccc2)c2s1)=O)=C\c1ccc(-c2cc([N+]([O-])=O)ccc2)o1 |
| InChI | InChI=1S/C21H12N4O4S/c22-12-14(20(26)24-21-23-17-6-1-2-7-19(17)30-21)11-16-8-9-18(29-16)13-4-3-5-15(10-13)25(27)28/h1-11H,(H,23,24,26) |
| InChIK | IINVSCUOMRTFQT-UHFFFAOYSA-N |
| TotalMolweight | 416.416 |
| Molweight | 416.416 |
| MonoisotopicMass | 416.057926 |
| CLogP | 3.808 |
| CLogS | -6.657 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 311.07 |
| Relative PSA | 0.36622 |
| PolarSurfaceArea | 152.98 |
| Druglikeness | -5.3066 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
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