(5Z)-3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
Formula:C16H11N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C16H11N3O4S |
| Smiles | [O-][N+](c1ccc(CN(C(/C(/S2)=C/c3ccncc3)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C16H11N3O4S/c20-15-14(9-11-5-7-17-8-6-11)24-16(21)18(15)10-12-1-3-13(4-2-12)19(22)23/h1-9H,10H2 |
| InChIK | MXDPAODSROHFOM-UHFFFAOYSA-N |
| TotalMolweight | 341.346 |
| Molweight | 341.346 |
| MonoisotopicMass | 341.047027 |
| CLogP | 1.2379 |
| CLogS | -3.775 |
| H Acceptors | 7 |
| TotalSurfaceArea | 243.71 |
| Relative PSA | 0.36318 |
| PolarSurfaceArea | 121.39 |
| Druglikeness | -0.69121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
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