4-[[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzoic acid
Formula:C30H32N2O4I2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzoic acid |
| MolecularFormula | C30H32N2O4I2S |
| Smiles | OC(c1ccc(COc(c(I)cc(/C=C(/C(N2C3CCCCC3)=O)\S/C2=N\C2CCCCC2)c2)c2I)cc1)=O |
| InChI | InChI=1S/C30H32I2N2O4S/c31-24-15-20(16-25(32)27(24)38-18-19-11-13-21(14-12-19)29(36)37)17-26-28(35)34(23-9-5-2-6-10-23)30(39-26)33-22-7-3-1-4-8-22/h11-17,22-23H,1-10,18H2,(H,36,37) |
| InChIK | LRZGUJYTWLFEPV-UHFFFAOYSA-N |
| TotalMolweight | 770.46 |
| Molweight | 770.46 |
| MonoisotopicMass | 770.017224 |
| CLogP | 6.6875 |
| CLogS | -9.377 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 448.76 |
| Relative PSA | 0.18212 |
| PolarSurfaceArea | 104.5 |
| Druglikeness | -2.6327 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 16 |
| Symmetricatoms | 9 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzoic acid | 2 - 4-[[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzoic acid
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