(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C22H15N3O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H15N3O7S |
| Smiles | [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)cc4c3OCCO4)\O)N2c2nccs2)c1)=O |
| InChI | InChI=1S/C22H15N3O7S/c26-19(13-4-5-15-16(11-13)32-8-7-31-15)17-18(12-2-1-3-14(10-12)25(29)30)24(21(28)20(17)27)22-23-6-9-33-22/h1-6,9-11,18,26H,7-8H2/t18-/m1/s1 |
| InChIK | BJIARTWHQMLVQD-GOSISDBHSA-N |
| TotalMolweight | 465.441 |
| Molweight | 465.441 |
| MonoisotopicMass | 465.063072 |
| CLogP | 2.1168 |
| CLogS | -4.368 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 319.24 |
| Relative PSA | 0.38993 |
| PolarSurfaceArea | 163.02 |
| Druglikeness | -11.911 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42424 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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