(6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C25H22N5O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C25H22N5O3FS |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCc(cc2)ccc2F)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C25H22FN5O3S/c26-18-7-3-17(4-8-18)15-34-19-9-5-16(6-10-19)13-20-23(27)31-25(28-24(20)33)35-21(29-31)14-22(32)30-11-1-2-12-30/h3-10,13,27H,1-2,11-12,14-15H2 |
| InChIK | KKTKAYGZOKQUGD-UHFFFAOYSA-N |
| TotalMolweight | 491.546 |
| Molweight | 491.546 |
| MonoisotopicMass | 491.142738 |
| CLogP | 2.1984 |
| CLogS | -3.552 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 355.98 |
| Relative PSA | 0.27892 |
| PolarSurfaceArea | 123.72 |
| Druglikeness | 5.8022 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off