2-[[(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
Formula:C23H14N4O3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[[(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile |
| MolecularFormula | C23H14N4O3S2 |
| Smiles | N#Cc1c(CN(C(/C(/S2)=C\c(o3)ccc3Sc3nc(cccc4)c4[nH]3)=O)C2=O)cccc1 |
| InChI | InChI=1S/C23H14N4O3S2/c24-12-14-5-1-2-6-15(14)13-27-21(28)19(31-23(27)29)11-16-9-10-20(30-16)32-22-25-17-7-3-4-8-18(17)26-22/h1-11H,13H2,(H,25,26) |
| InChIK | RKSPFODFZRWFAE-UHFFFAOYSA-N |
| TotalMolweight | 458.521 |
| Molweight | 458.521 |
| MonoisotopicMass | 458.050731 |
| CLogP | 3.9449 |
| CLogS | -6.094 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 332.86 |
| Relative PSA | 0.35222 |
| PolarSurfaceArea | 153.59 |
| Druglikeness | 1.2018 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[[(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile | 2 - 2-[[(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
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