2-[[2-iodo-4-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
Formula:C25H16N3O5IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[2-iodo-4-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[2-iodo-4-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C25H16N3O5IS |
| Smiles | N#Cc1c(COc(ccc(/C=C(/C(N2Cc3cc([N+]([O-])=O)ccc3)=O)\SC2=O)c2)c2I)cccc1 |
| InChI | InChI=1S/C25H16IN3O5S/c26-21-11-16(8-9-22(21)34-15-19-6-2-1-5-18(19)13-27)12-23-24(30)28(25(31)35-23)14-17-4-3-7-20(10-17)29(32)33/h1-12H,14-15H2 |
| InChIK | HUVVYURHWKEPEZ-UHFFFAOYSA-N |
| TotalMolweight | 597.384 |
| Molweight | 597.384 |
| MonoisotopicMass | 596.98554 |
| CLogP | 3.8596 |
| CLogS | -7.7 |
| H Acceptors | 8 |
| TotalSurfaceArea | 376.46 |
| Relative PSA | 0.26855 |
| PolarSurfaceArea | 141.52 |
| Druglikeness | -4.7369 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[2-iodo-4-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[2-iodo-4-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
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