(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H18N5O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H18N5O4ClS |
| Smiles | N=C(/C1=C/c2ccc(-c3cccc(Cl)c3)o2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C22H18ClN5O4S/c23-14-3-1-2-13(10-14)17-5-4-15(32-17)11-16-20(24)28-22(25-21(16)30)33-18(26-28)12-19(29)27-6-8-31-9-7-27/h1-5,10-11,24H,6-9,12H2 |
| InChIK | SCGXDCPYETYRRV-UHFFFAOYSA-N |
| TotalMolweight | 483.935 |
| Molweight | 483.935 |
| MonoisotopicMass | 483.076802 |
| CLogP | 1.4724 |
| CLogS | -3.474 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 340.98 |
| Relative PSA | 0.33257 |
| PolarSurfaceArea | 136.86 |
| Druglikeness | 7.3025 |
| 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 | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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