(6Z)-6-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C27H25N4O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-6-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C27H25N4O3F3S |
| Smiles | N=C(/C1=C/c(cccc2)c2OCCOc2ccc(C3CCCCC3)cc2)N2N=C(C(F)(F)F)SC2=NC1=O |
| InChI | InChI=1S/C27H25F3N4O3S/c28-27(29,30)25-33-34-23(31)21(24(35)32-26(34)38-25)16-19-8-4-5-9-22(19)37-15-14-36-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h4-5,8-13,16-17,31H,1-3,6-7,14-15H2 |
| InChIK | GPJZMIFMNNABGZ-UHFFFAOYSA-N |
| TotalMolweight | 542.581 |
| Molweight | 542.581 |
| MonoisotopicMass | 542.159945 |
| CLogP | 4.5363 |
| CLogS | -5.611 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 387.3 |
| Relative PSA | 0.23935 |
| PolarSurfaceArea | 112.64 |
| Druglikeness | -18.656 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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