(6Z)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H19N5O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H19N5O3S |
| Smiles | N=C(/C1=C/c2ccc(-c3ccccc3)o2)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C22H19N5O3S/c23-20-16(12-15-8-9-17(30-15)14-6-2-1-3-7-14)21(29)24-22-27(20)25-18(31-22)13-19(28)26-10-4-5-11-26/h1-3,6-9,12,23H,4-5,10-11,13H2 |
| InChIK | ROZVWSNGFMGCPU-UHFFFAOYSA-N |
| TotalMolweight | 433.491 |
| Molweight | 433.491 |
| MonoisotopicMass | 433.12086 |
| CLogP | 1.6884 |
| CLogS | -3.357 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 315.56 |
| Relative PSA | 0.32767 |
| PolarSurfaceArea | 127.63 |
| Druglikeness | 8.0033 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[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