[3-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
Formula:C25H21N4O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate |
| MolecularFormula | C25H21N4O3FS |
| Smiles | N=C(/C1=C/c2cc(OC(c(cc3)ccc3F)=O)ccc2)N2N=C(C3CCCCC3)SC2=NC1=O |
| InChI | InChI=1S/C25H21FN4O3S/c26-18-11-9-17(10-12-18)24(32)33-19-8-4-5-15(13-19)14-20-21(27)30-25(28-22(20)31)34-23(29-30)16-6-2-1-3-7-16/h4-5,8-14,16,27H,1-3,6-7H2 |
| InChIK | JIVIHYXHNHCTRD-UHFFFAOYSA-N |
| TotalMolweight | 476.531 |
| Molweight | 476.531 |
| MonoisotopicMass | 476.131839 |
| CLogP | 3.4356 |
| CLogS | -4.946 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 344.42 |
| Relative PSA | 0.27797 |
| PolarSurfaceArea | 120.48 |
| Druglikeness | -1.3428 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [3-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate | 2 - [3-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
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