(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
Formula:C28H18N5O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide |
| MolecularFormula | C28H18N5O3FS |
| Smiles | N#C/C(/C(Nc1ncc(-c(cc2)ccc2[N+]([O-])=O)s1)=O)=C\c1cn(Cc(cc2)ccc2F)c2c1cccc2 |
| InChI | InChI=1S/C28H18FN5O3S/c29-22-9-5-18(6-10-22)16-33-17-21(24-3-1-2-4-25(24)33)13-20(14-30)27(35)32-28-31-15-26(38-28)19-7-11-23(12-8-19)34(36)37/h1-13,15,17H,16H2,(H,31,32,35) |
| InChIK | UCHZMNMYDJYYCQ-UHFFFAOYSA-N |
| TotalMolweight | 523.547 |
| Molweight | 523.547 |
| MonoisotopicMass | 523.111438 |
| CLogP | 5.2208 |
| CLogS | -7.362 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 390.45 |
| Relative PSA | 0.27322 |
| PolarSurfaceArea | 144.77 |
| Druglikeness | -5.481 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide | 2 - (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
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