(6Z)-2-(2-cyclohexylethyl)-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C18H19N5O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-2-(2-cyclohexylethyl)-5-imino-6-[(5-nitrofuran-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-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C18H19N5O4S |
| Smiles | N=C(/C1=C/c2ccc([N+]([O-])=O)o2)N2N=C(CCC3CCCCC3)SC2=NC1=O |
| InChI | InChI=1S/C18H19N5O4S/c19-16-13(10-12-7-9-15(27-12)23(25)26)17(24)20-18-22(16)21-14(28-18)8-6-11-4-2-1-3-5-11/h7,9-11,19H,1-6,8H2 |
| InChIK | NZUZOMJWTOENJU-UHFFFAOYSA-N |
| TotalMolweight | 401.446 |
| Molweight | 401.446 |
| MonoisotopicMass | 401.115775 |
| CLogP | 2.014 |
| CLogS | -4.369 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 291.44 |
| Relative PSA | 0.40224 |
| PolarSurfaceArea | 153.14 |
| Druglikeness | -3.19 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-2-(2-cyclohexylethyl)-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-(2-cyclohexylethyl)-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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