(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H18N5O3BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-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)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H18N5O3BrS |
| Smiles | N=C(/C1=C/c2ccc(-c(cc3)ccc3Br)o2)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C22H18BrN5O3S/c23-14-5-3-13(4-6-14)17-8-7-15(31-17)11-16-20(24)28-22(25-21(16)30)32-18(26-28)12-19(29)27-9-1-2-10-27/h3-8,11,24H,1-2,9-10,12H2 |
| InChIK | NQLZOZPFYKQJCX-UHFFFAOYSA-N |
| TotalMolweight | 512.387 |
| Molweight | 512.387 |
| MonoisotopicMass | 511.031371 |
| CLogP | 2.4136 |
| CLogS | -4.191 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 334.19 |
| Relative PSA | 0.3094 |
| PolarSurfaceArea | 127.63 |
| Druglikeness | 6.2133 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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