(6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C27H18N4O2S2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C27H18N4O2S2 |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCc2cccc3ccccc23)N2N=C(c3cccs3)SC2=NC1=O |
| InChI | InChI=1S/C27H18N4O2S2/c28-24-22(25(32)29-27-31(24)30-26(35-27)23-9-4-14-34-23)15-17-10-12-20(13-11-17)33-16-19-7-3-6-18-5-1-2-8-21(18)19/h1-15,28H,16H2 |
| InChIK | XKCAUPAHYRGHIA-UHFFFAOYSA-N |
| TotalMolweight | 494.598 |
| Molweight | 494.598 |
| MonoisotopicMass | 494.087116 |
| CLogP | 5.3527 |
| CLogS | -7.22 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 356.58 |
| Relative PSA | 0.28902 |
| PolarSurfaceArea | 131.65 |
| Druglikeness | 5.3616 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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