(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H13N4O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H13N4O5ClS |
| Smiles | [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nc(ccc(Cl)c3)c3s2)c1)=O |
| InChI | InChI=1S/C23H13ClN4O5S/c24-14-4-5-16-17(11-14)34-23(26-16)27-19(13-2-1-3-15(10-13)28(32)33)18(21(30)22(27)31)20(29)12-6-8-25-9-7-12/h1-11,19,29H/t19-/m1/s1 |
| InChIK | YVDIZPPEFDJDLI-LJQANCHMSA-N |
| TotalMolweight | 492.898 |
| Molweight | 492.898 |
| MonoisotopicMass | 492.029518 |
| CLogP | 2.9202 |
| CLogS | -5.361 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 334 |
| Relative PSA | 0.34566 |
| PolarSurfaceArea | 157.45 |
| Druglikeness | -5.1645 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41176 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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