(6E)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H15N5O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6E)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6E)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H15N5O5S |
| Smiles | N=C(/C1=C\c2ccc(-c3cc([N+]([O-])=O)ccc3)o2)N2N=C(COc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C23H15N5O5S/c24-21-18(12-17-9-10-19(33-17)14-5-4-6-15(11-14)28(30)31)22(29)25-23-27(21)26-20(34-23)13-32-16-7-2-1-3-8-16/h1-12,24H,13H2 |
| InChIK | MZQNFEYABFHHID-UHFFFAOYSA-N |
| TotalMolweight | 473.468 |
| Molweight | 473.468 |
| MonoisotopicMass | 473.07939 |
| CLogP | 2.1786 |
| CLogS | -4.706 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 339.4 |
| Relative PSA | 0.37487 |
| PolarSurfaceArea | 162.37 |
| Druglikeness | 0.71595 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6E)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6E)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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