(6Z)-2-benzyl-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C19H13N4OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-benzyl-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzyl-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C19H13N4OBrS |
| Smiles | N=C(/C1=C/c(cc2)ccc2Br)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C19H13BrN4OS/c20-14-8-6-13(7-9-14)10-15-17(21)24-19(22-18(15)25)26-16(23-24)11-12-4-2-1-3-5-12/h1-10,21H,11H2 |
| InChIK | JHULHRVOZFFGEG-UHFFFAOYSA-N |
| TotalMolweight | 425.309 |
| Molweight | 425.309 |
| MonoisotopicMass | 423.999342 |
| CLogP | 2.7273 |
| CLogS | -3.805 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 274.91 |
| Relative PSA | 0.26445 |
| PolarSurfaceArea | 94.18 |
| Druglikeness | 3.4468 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-2-benzyl-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzyl-6-[(4-bromophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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