4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
Formula:C18H11N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile |
| MolecularFormula | C18H11N3O4S |
| Smiles | N#Cc1ccc(/C=C(\C(N2Cc3cc([N+]([O-])=O)ccc3)=O)/SC2=O)cc1 |
| InChI | InChI=1S/C18H11N3O4S/c19-10-13-6-4-12(5-7-13)9-16-17(22)20(18(23)26-16)11-14-2-1-3-15(8-14)21(24)25/h1-9H,11H2 |
| InChIK | FNTVVBMRRYXKRL-UHFFFAOYSA-N |
| TotalMolweight | 365.368 |
| Molweight | 365.368 |
| MonoisotopicMass | 365.047027 |
| CLogP | 2.0744 |
| CLogS | -5.343 |
| H Acceptors | 7 |
| TotalSurfaceArea | 266.66 |
| Relative PSA | 0.34163 |
| PolarSurfaceArea | 132.29 |
| Druglikeness | -4.9712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile | 2 - 4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
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