5-amino-6-[(E)-(5-bromo-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C18H10N5O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-amino-6-[(E)-(5-bromo-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | 5-amino-6-[(E)-(5-bromo-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C18H10N5O4BrS |
| Smiles | NC(N1N=C(c2ccccc2)SC1=N1)=C(/C=C(\C=C(C=C2Br)[N+]([O-])=O)/C2=O)C1=O |
| InChI | InChI=1S/C18H10BrN5O4S/c19-13-8-11(24(27)28)6-10(14(13)25)7-12-15(20)23-18(21-16(12)26)29-17(22-23)9-4-2-1-3-5-9/h1-8H,20H2 |
| InChIK | XWSAVKMGJRBLIY-UHFFFAOYSA-N |
| TotalMolweight | 472.278 |
| Molweight | 472.278 |
| MonoisotopicMass | 470.963686 |
| CLogP | 1.9594 |
| CLogS | -6.841 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 289.86 |
| Relative PSA | 0.39961 |
| PolarSurfaceArea | 159.24 |
| Druglikeness | -7.5552 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; 2-halo-enone |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-amino-6-[(E)-(5-bromo-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - 5-amino-6-[(E)-(5-bromo-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off