(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
Formula:C17H12N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H12N2O5S |
| Smiles | [O-][N+](c1ccc(CN(C(/C(/S2)=C/c(cc3)ccc3O)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C17H12N2O5S/c20-14-7-3-11(4-8-14)9-15-16(21)18(17(22)25-15)10-12-1-5-13(6-2-12)19(23)24/h1-9,20H,10H2 |
| InChIK | JXFUWHHHRNHOLB-UHFFFAOYSA-N |
| TotalMolweight | 356.357 |
| Molweight | 356.357 |
| MonoisotopicMass | 356.046693 |
| CLogP | 1.8931 |
| CLogS | -4.274 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 251.3 |
| Relative PSA | 0.36068 |
| PolarSurfaceArea | 128.73 |
| Druglikeness | -0.68668 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
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