(6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C29H25N5O3S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C29H25N5O3S |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCc2cccc3ccccc23)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C29H25N5O3S/c30-27-24(28(36)31-29-34(27)32-25(38-29)17-26(35)33-14-3-4-15-33)16-19-10-12-22(13-11-19)37-18-21-8-5-7-20-6-1-2-9-23(20)21/h1-2,5-13,16,30H,3-4,14-15,17-18H2 |
| InChIK | VUGLRNOFMGOXNX-UHFFFAOYSA-N |
| TotalMolweight | 523.615 |
| Molweight | 523.615 |
| MonoisotopicMass | 523.16781 |
| CLogP | 3.292 |
| CLogS | -4.844 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 384.23 |
| Relative PSA | 0.25841 |
| PolarSurfaceArea | 123.72 |
| Druglikeness | 7.1422 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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