5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C13H6N4O2BrF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | 5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C13H6N4O2BrF3S |
| Smiles | NC(N1N=C(C(F)(F)F)SC1=N1)=C(/C=C(\C=C(C=C2)Br)/C2=O)C1=O |
| InChI | InChI=1S/C13H6BrF3N4O2S/c14-6-1-2-8(22)5(3-6)4-7-9(18)21-12(19-10(7)23)24-11(20-21)13(15,16)17/h1-4H,18H2 |
| InChIK | HJKHPEWCJNSXFZ-UHFFFAOYSA-N |
| TotalMolweight | 419.181 |
| Molweight | 419.181 |
| MonoisotopicMass | 417.934691 |
| CLogP | 1.2242 |
| CLogS | -4.796 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 237.68 |
| Relative PSA | 0.35935 |
| PolarSurfaceArea | 113.42 |
| Druglikeness | -11.096 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - 5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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