5-amino-3-benzylsulfanyl-6-[(E)-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
Formula:C19H13N4O2BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-amino-3-benzylsulfanyl-6-[(E)-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is a drug-like molecule.
| MolName | 5-amino-3-benzylsulfanyl-6-[(E)-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one |
| MolecularFormula | C19H13N4O2BrS2 |
| Smiles | NC(N(C(SCc1ccccc1)=NS1)C1=N1)=C(/C=C(\C=CC2=O)/C=C2Br)C1=O |
| InChI | InChI=1S/C19H13BrN4O2S2/c20-14-9-12(6-7-15(14)25)8-13-16(21)24-18(22-17(13)26)28-23-19(24)27-10-11-4-2-1-3-5-11/h1-9H,10,21H2 |
| InChIK | JARYHNMEVIEFDS-UHFFFAOYSA-N |
| TotalMolweight | 473.374 |
| Molweight | 473.374 |
| MonoisotopicMass | 471.966327 |
| CLogP | 3.3291 |
| CLogS | -7.813 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 299.23 |
| Relative PSA | 0.34388 |
| PolarSurfaceArea | 138.72 |
| Druglikeness | -3.7001 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; 2-halo-enone |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - 5-amino-3-benzylsulfanyl-6-[(E)-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one | 2 - 5-amino-3-benzylsulfanyl-6-[(E)-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
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