(E)-3-(4-nitrophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
Formula:C18H12N4O7S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide |
| MolecularFormula | C18H12N4O7S2 |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc(s2)ncc2S(c(cc2)ccc2[N+]([O-])=O)(=O)=O)=O)cc1)=O |
| InChI | InChI=1S/C18H12N4O7S2/c23-16(10-3-12-1-4-13(5-2-12)21(24)25)20-18-19-11-17(30-18)31(28,29)15-8-6-14(7-9-15)22(26)27/h1-11H,(H,19,20,23) |
| InChIK | QVLGJGXYWXCSDG-UHFFFAOYSA-N |
| TotalMolweight | 460.446 |
| Molweight | 460.446 |
| MonoisotopicMass | 460.014741 |
| CLogP | 1.8283 |
| CLogS | -5.704 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 319.11 |
| Relative PSA | 0.45517 |
| PolarSurfaceArea | 204.39 |
| Druglikeness | -9.8888 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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