(6Z)-2-benzyl-5-imino-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C27H22N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-benzyl-5-imino-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzyl-5-imino-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C27H22N4O3S |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCCOc2ccccc2)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C27H22N4O3S/c28-25-23(26(32)29-27-31(25)30-24(35-27)18-19-7-3-1-4-8-19)17-20-11-13-22(14-12-20)34-16-15-33-21-9-5-2-6-10-21/h1-14,17,28H,15-16,18H2 |
| InChIK | NMRHJTLTFUQENQ-UHFFFAOYSA-N |
| TotalMolweight | 482.563 |
| Molweight | 482.563 |
| MonoisotopicMass | 482.141261 |
| CLogP | 3.3571 |
| CLogS | -4.239 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 363.56 |
| Relative PSA | 0.25498 |
| PolarSurfaceArea | 112.64 |
| Druglikeness | -1.8664 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.65714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-2-benzyl-5-imino-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzyl-5-imino-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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