(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C24H15N4O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C24H15N4O4BrS |
| Smiles | N#C/C(/C(Nc1ncc(Cc(cc2)ccc2Br)s1)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C24H15BrN4O4S/c25-18-5-1-15(2-6-18)11-21-14-27-24(34-21)28-23(30)17(13-26)12-20-9-10-22(33-20)16-3-7-19(8-4-16)29(31)32/h1-10,12,14H,11H2,(H,27,28,30) |
| InChIK | CDRSARWCCRDVNK-UHFFFAOYSA-N |
| TotalMolweight | 535.377 |
| Molweight | 535.377 |
| MonoisotopicMass | 533.999737 |
| CLogP | 5.2542 |
| CLogS | -8.078 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 368.62 |
| Relative PSA | 0.30904 |
| PolarSurfaceArea | 152.98 |
| Druglikeness | -6.3014 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
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