(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C25H18N5O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C25H18N5O3ClS |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCCOc(cccc2)c2Cl)N2N=C(c3cnccc3)SC2=NC1=O |
| InChI | InChI=1S/C25H18ClN5O3S/c26-20-5-1-2-6-21(20)34-13-12-33-18-9-7-16(8-10-18)14-19-22(27)31-25(29-23(19)32)35-24(30-31)17-4-3-11-28-15-17/h1-11,14-15,27H,12-13H2 |
| InChIK | SOTCHGQWCQSUKA-UHFFFAOYSA-N |
| TotalMolweight | 503.969 |
| Molweight | 503.969 |
| MonoisotopicMass | 503.081887 |
| CLogP | 3.9037 |
| CLogS | -5.472 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 363.98 |
| Relative PSA | 0.28482 |
| PolarSurfaceArea | 125.53 |
| Druglikeness | -1.9599 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[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