(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
Formula:C17H10N2O4Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H10N2O4Cl2S |
| Smiles | [O-][N+](c(cc1)cc(/C=C(\C(N2Cc(cccc3)c3Cl)=O)/SC2=O)c1Cl)=O |
| InChI | InChI=1S/C17H10Cl2N2O4S/c18-13-4-2-1-3-10(13)9-20-16(22)15(26-17(20)23)8-11-7-12(21(24)25)5-6-14(11)19/h1-8H,9H2 |
| InChIK | QWBVLCRSZWBFGW-UHFFFAOYSA-N |
| TotalMolweight | 409.248 |
| Molweight | 409.248 |
| MonoisotopicMass | 407.973832 |
| CLogP | 3.4508 |
| CLogS | -6.042 |
| H Acceptors | 6 |
| TotalSurfaceArea | 275.79 |
| Relative PSA | 0.28116 |
| PolarSurfaceArea | 108.5 |
| Druglikeness | -0.64426 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
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