(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C30H20N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C30H20N3O4ClS |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O |
| InChI | InChI=1S/C30H20ClN3O4S/c31-21-9-10-23-24(16-21)39-30(33-23)34-26(25(28(36)29(34)37)27(35)19-11-13-32-14-12-19)20-7-4-8-22(15-20)38-17-18-5-2-1-3-6-18/h1-16,26,35H,17H2/t26-/m1/s1 |
| InChIK | YUNVWVSVYJVATG-AREMUKBSSA-N |
| TotalMolweight | 554.025 |
| Molweight | 554.025 |
| MonoisotopicMass | 553.086304 |
| CLogP | 5.1899 |
| CLogS | -6.242 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 393.85 |
| Relative PSA | 0.24128 |
| PolarSurfaceArea | 120.86 |
| Druglikeness | -0.30333 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4359 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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