(6Z)-2-cyclohexyl-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H19N5O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-2-cyclohexyl-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-cyclohexyl-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H19N5O4S |
| Smiles | N=C(/C1=C/c2ccc(-c(cc3)ccc3[N+]([O-])=O)o2)N2N=C(C3CCCCC3)SC2=NC1=O |
| InChI | InChI=1S/C22H19N5O4S/c23-19-17(12-16-10-11-18(31-16)13-6-8-15(9-7-13)27(29)30)20(28)24-22-26(19)25-21(32-22)14-4-2-1-3-5-14/h6-12,14,23H,1-5H2 |
| InChIK | GFNRTRFRTLNLDF-UHFFFAOYSA-N |
| TotalMolweight | 449.49 |
| Molweight | 449.49 |
| MonoisotopicMass | 449.115775 |
| CLogP | 2.504 |
| CLogS | -5.082 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 323.68 |
| Relative PSA | 0.36218 |
| PolarSurfaceArea | 153.14 |
| Druglikeness | -4.0967 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| 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 | 8 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-2-cyclohexyl-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-cyclohexyl-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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