ethyl 5-acetyl-2-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate
Formula:C22H18N4O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
ethyl 5-acetyl-2-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate is a drug-like molecule.
| MolName | ethyl 5-acetyl-2-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate |
| MolecularFormula | C22H18N4O5S2 |
| Smiles | CCOC(c1c(N/C=C(\c2nc(-c(cc3)ccc3[N+]([O-])=O)cs2)/C#N)sc(C(C)=O)c1C)=O |
| InChI | InChI=1S/C22H18N4O5S2/c1-4-31-22(28)18-12(2)19(13(3)27)33-21(18)24-10-15(9-23)20-25-17(11-32-20)14-5-7-16(8-6-14)26(29)30/h5-8,10-11,24H,4H2,1-3H3 |
| InChIK | MROIFDSLBMGLLA-UHFFFAOYSA-N |
| TotalMolweight | 482.54 |
| Molweight | 482.54 |
| MonoisotopicMass | 482.071861 |
| CLogP | 2.7526 |
| CLogS | -6.472 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 361.01 |
| Relative PSA | 0.39669 |
| PolarSurfaceArea | 194.38 |
| Druglikeness | -9.4433 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - ethyl 5-acetyl-2-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate | 2 - ethyl 5-acetyl-2-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate
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