(5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C21H14N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H14N3O4ClS |
| Smiles | [O-][N+](c1cccc(-n2c(/C=C(\C(N3Cc(cccc4)c4Cl)=O)/SC3=O)ccc2)c1)=O |
| InChI | InChI=1S/C21H14ClN3O4S/c22-18-9-2-1-5-14(18)13-24-20(26)19(30-21(24)27)12-16-8-4-10-23(16)15-6-3-7-17(11-15)25(28)29/h1-12H,13H2 |
| InChIK | CVPKUGZDZICQRX-UHFFFAOYSA-N |
| TotalMolweight | 439.878 |
| Molweight | 439.878 |
| MonoisotopicMass | 439.039354 |
| CLogP | 3.0837 |
| CLogS | -7.643 |
| H Acceptors | 7 |
| TotalSurfaceArea | 309.33 |
| Relative PSA | 0.27288 |
| PolarSurfaceArea | 113.43 |
| Druglikeness | -0.38789 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
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