2-[[2-iodo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
Formula:C27H22N3O4IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[2-iodo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[2-iodo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C27H22N3O4IS |
| Smiles | CN(C(/C(/S1)=C\c(cc2OC)cc(I)c2OCc(cccc2)c2C#N)=O)/C1=N/c(cc1)ccc1OC |
| InChI | InChI=1S/C27H22IN3O4S/c1-31-26(32)24(36-27(31)30-20-8-10-21(33-2)11-9-20)14-17-12-22(28)25(23(13-17)34-3)35-16-19-7-5-4-6-18(19)15-29/h4-14H,16H2,1-3H3 |
| InChIK | XSEIHBJCFAEYMZ-UHFFFAOYSA-N |
| TotalMolweight | 611.455 |
| Molweight | 611.455 |
| MonoisotopicMass | 611.037575 |
| CLogP | 4.6636 |
| CLogS | -7.171 |
| H Acceptors | 7 |
| TotalSurfaceArea | 401.03 |
| Relative PSA | 0.2223 |
| PolarSurfaceArea | 109.45 |
| Druglikeness | 0.11715 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[[2-iodo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[2-iodo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
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