(5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
Formula:C22H26N3O4IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is not a drug-like molecule.
| MolName | (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one |
| MolecularFormula | C22H26N3O4IS |
| Smiles | [O-][N+](c1cc(/C=C(/C(N2C3CCCCC3)=O)\S/C2=N\C2CCCCC2)cc(I)c1O)=O |
| InChI | InChI=1S/C22H26IN3O4S/c23-17-11-14(12-18(20(17)27)26(29)30)13-19-21(28)25(16-9-5-2-6-10-16)22(31-19)24-15-7-3-1-4-8-15/h11-13,15-16,27H,1-10H2 |
| InChIK | BBUONXXJKHOTCO-UHFFFAOYSA-N |
| TotalMolweight | 555.431 |
| Molweight | 555.431 |
| MonoisotopicMass | 555.068875 |
| CLogP | 4.1499 |
| CLogS | -7.171 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 344.88 |
| Relative PSA | 0.25838 |
| PolarSurfaceArea | 124.02 |
| Druglikeness | -7.473 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 15 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one | 2 - (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off