(6Z)-2-(2-cyclohexylethyl)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C24H23N5O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-2-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C24H23N5O4S |
| Smiles | N=C(/C1=C/c2ccc(-c(cc3)ccc3[N+]([O-])=O)o2)N2N=C(CCC3CCCCC3)SC2=NC1=O |
| InChI | InChI=1S/C24H23N5O4S/c25-22-19(14-18-11-12-20(33-18)16-7-9-17(10-8-16)29(31)32)23(30)26-24-28(22)27-21(34-24)13-6-15-4-2-1-3-5-15/h7-12,14-15,25H,1-6,13H2 |
| InChIK | QWLOAUDVZPXCMX-UHFFFAOYSA-N |
| TotalMolweight | 477.544 |
| Molweight | 477.544 |
| MonoisotopicMass | 477.147075 |
| CLogP | 3.4128 |
| CLogS | -5.622 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 351.2 |
| Relative PSA | 0.3338 |
| PolarSurfaceArea | 153.14 |
| Druglikeness | -3.9046 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-2-(2-cyclohexylethyl)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-(2-cyclohexylethyl)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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