(6Z)-2-(1-adamantyl)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C26H23N4O2ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-2-(1-adamantyl)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-(1-adamantyl)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C26H23N4O2ClS |
| Smiles | N=C(/C1=C/c2ccc(-c3cccc(Cl)c3)o2)N2N=C(C3(CC(C4)C5)CC5CC4C3)SC2=NC1=O |
| InChI | InChI=1S/C26H23ClN4O2S/c27-18-3-1-2-17(9-18)21-5-4-19(33-21)10-20-22(28)31-25(29-23(20)32)34-24(30-31)26-11-14-6-15(12-26)8-16(7-14)13-26/h1-5,9-10,14-16,28H,6-8,11-13H2 |
| InChIK | NEPNCBFNCKYTHV-UHFFFAOYSA-N |
| TotalMolweight | 491.014 |
| Molweight | 491.014 |
| MonoisotopicMass | 490.123023 |
| CLogP | 4.0022 |
| CLogS | -6.187 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 337.6 |
| Relative PSA | 0.25714 |
| PolarSurfaceArea | 107.32 |
| Druglikeness | 6.0458 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 7 |
| Small Rings | 8 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-2-(1-adamantyl)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-(1-adamantyl)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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