(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C24H14N4O4Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C24H14N4O4Cl2S |
| Smiles | N#C/C(/C(Nc1ncc(Cc(cc(cc2)Cl)c2Cl)s1)=O)=C\c1ccc(-c2cc([N+]([O-])=O)ccc2)o1 |
| InChI | InChI=1S/C24H14Cl2N4O4S/c25-17-4-6-21(26)15(8-17)11-20-13-28-24(35-20)29-23(31)16(12-27)10-19-5-7-22(34-19)14-2-1-3-18(9-14)30(32)33/h1-10,13H,11H2,(H,28,29,31) |
| InChIK | CVHPOPUDVMYQHN-UHFFFAOYSA-N |
| TotalMolweight | 525.371 |
| Molweight | 525.371 |
| MonoisotopicMass | 524.01128 |
| CLogP | 5.741 |
| CLogS | -8.716 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 380.83 |
| Relative PSA | 0.29914 |
| PolarSurfaceArea | 152.98 |
| Druglikeness | -4.4494 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
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