(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
Formula:C20H15N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C20H15N3O5S |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc2nc(-c(cc3)cc4c3OCCO4)cs2)=O)cc1)=O |
| InChI | InChI=1S/C20H15N3O5S/c24-19(8-3-13-1-5-15(6-2-13)23(25)26)22-20-21-16(12-29-20)14-4-7-17-18(11-14)28-10-9-27-17/h1-8,11-12H,9-10H2,(H,21,22,24) |
| InChIK | CARFBNOSHMJSQS-UHFFFAOYSA-N |
| TotalMolweight | 409.421 |
| Molweight | 409.421 |
| MonoisotopicMass | 409.073242 |
| CLogP | 3.569 |
| CLogS | -5.651 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 300.88 |
| Relative PSA | 0.35313 |
| PolarSurfaceArea | 134.51 |
| Druglikeness | -10.735 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
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