(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione
Formula:C18H13N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C18H13N3O6S |
| Smiles | [O-][N+](c1cccc(NCN(C(/C(/S2)=C\c(cc3)cc4c3OCO4)=O)C2=O)c1)=O |
| InChI | InChI=1S/C18H13N3O6S/c22-17-16(7-11-4-5-14-15(6-11)27-10-26-14)28-18(23)20(17)9-19-12-2-1-3-13(8-12)21(24)25/h1-8,19H,9-10H2 |
| InChIK | BATWEGRVTRMRHV-UHFFFAOYSA-N |
| TotalMolweight | 399.382 |
| Molweight | 399.382 |
| MonoisotopicMass | 399.052507 |
| CLogP | 2.0935 |
| CLogS | -5.779 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 276.67 |
| Relative PSA | 0.39397 |
| PolarSurfaceArea | 138.99 |
| Druglikeness | -1.3743 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione
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