(E)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C18H11N3O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C18H11N3O3Cl2S |
| Smiles | [O-][N+](c1cccc(/C=C/C(Nc2nc(-c(cc3)cc(Cl)c3Cl)cs2)=O)c1)=O |
| InChI | InChI=1S/C18H11Cl2N3O3S/c19-14-6-5-12(9-15(14)20)16-10-27-18(21-16)22-17(24)7-4-11-2-1-3-13(8-11)23(25)26/h1-10H,(H,21,22,24) |
| InChIK | HZHRORCJRYJTOV-UHFFFAOYSA-N |
| TotalMolweight | 420.275 |
| Molweight | 420.275 |
| MonoisotopicMass | 418.989816 |
| CLogP | 4.8022 |
| CLogS | -6.941 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 297.7 |
| Relative PSA | 0.28972 |
| PolarSurfaceArea | 116.05 |
| Druglikeness | -3.6452 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
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