(6Z)-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H17N5O3Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[[5-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H17N5O3Cl2S |
| Smiles | N=C(/C1=C/c2ccc(-c(cc3)cc(Cl)c3Cl)o2)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C22H17Cl2N5O3S/c23-15-5-3-12(9-16(15)24)17-6-4-13(32-17)10-14-20(25)29-22(26-21(14)31)33-18(27-29)11-19(30)28-7-1-2-8-28/h3-6,9-10,25H,1-2,7-8,11H2 |
| InChIK | LFCYSOPXERHLCP-UHFFFAOYSA-N |
| TotalMolweight | 502.381 |
| Molweight | 502.381 |
| MonoisotopicMass | 501.042914 |
| CLogP | 2.9004 |
| CLogS | -4.829 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 346.4 |
| Relative PSA | 0.2985 |
| PolarSurfaceArea | 127.63 |
| Druglikeness | 8.0413 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-6-[[5-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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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