(6E)-2-(1-adamantyl)-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H21N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6E)-2-(1-adamantyl)-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6E)-2-(1-adamantyl)-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H21N5O3S |
| Smiles | N=C(/C1=C\c(cc2)ccc2[N+]([O-])=O)N2N=C(C3(CC(C4)C5)CC5CC4C3)SC2=NC1=O |
| InChI | InChI=1S/C22H21N5O3S/c23-18-17(8-12-1-3-16(4-2-12)27(29)30)19(28)24-21-26(18)25-20(31-21)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,13-15,23H,5-7,9-11H2 |
| InChIK | VGHZHEQHCWDTCO-UHFFFAOYSA-N |
| TotalMolweight | 435.507 |
| Molweight | 435.507 |
| MonoisotopicMass | 435.13651 |
| CLogP | 2.1181 |
| CLogS | -4.451 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 296.4 |
| Relative PSA | 0.34791 |
| PolarSurfaceArea | 140 |
| Druglikeness | 0.1374 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 8 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (6E)-2-(1-adamantyl)-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6E)-2-(1-adamantyl)-5-imino-6-[(4-nitrophenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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