2-[[(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
Formula:C18H11N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile |
| MolecularFormula | C18H11N3O5S |
| Smiles | N#Cc1c(CN(C(/C(/S2)=C\c(cccc3[N+]([O-])=O)c3O)=O)C2=O)cccc1 |
| InChI | InChI=1S/C18H11N3O5S/c19-9-12-4-1-2-5-13(12)10-20-17(23)15(27-18(20)24)8-11-6-3-7-14(16(11)22)21(25)26/h1-8,22H,10H2 |
| InChIK | LPYRAORKJLPDJG-UHFFFAOYSA-N |
| TotalMolweight | 381.367 |
| Molweight | 381.367 |
| MonoisotopicMass | 381.041942 |
| CLogP | 1.7287 |
| CLogS | -5.047 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 273.01 |
| Relative PSA | 0.38167 |
| PolarSurfaceArea | 152.52 |
| Druglikeness | -4.9667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile | 2 - 2-[[(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
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