(6Z)-6-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C28H18N5O2ClS
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[[3-chloro-4-(naphthalen-1-ylmethoxy)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-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C28H18N5O2ClS |
| Smiles | N=C(/C1=C/c(cc2)cc(Cl)c2OCc2cccc3ccccc23)N2N=C(c3cnccc3)SC2=NC1=O |
| InChI | InChI=1S/C28H18ClN5O2S/c29-23-14-17(10-11-24(23)36-16-20-7-3-6-18-5-1-2-9-21(18)20)13-22-25(30)34-28(32-26(22)35)37-27(33-34)19-8-4-12-31-15-19/h1-15,30H,16H2 |
| InChIK | ABTGBFHANZWLTJ-UHFFFAOYSA-N |
| TotalMolweight | 524.003 |
| Molweight | 524.003 |
| MonoisotopicMass | 523.086972 |
| CLogP | 5.0912 |
| CLogS | -7.151 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 374.82 |
| Relative PSA | 0.24991 |
| PolarSurfaceArea | 116.3 |
| Druglikeness | 4.9201 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[3-chloro-4-(naphthalen-1-ylmethoxy)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