(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C21H12N5O2ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C21H12N5O2ClS |
| Smiles | N=C(/C1=C/c2ccc(-c3cccc(Cl)c3)o2)N2N=C(c3cnccc3)SC2=NC1=O |
| InChI | InChI=1S/C21H12ClN5O2S/c22-14-5-1-3-12(9-14)17-7-6-15(29-17)10-16-18(23)27-21(25-19(16)28)30-20(26-27)13-4-2-8-24-11-13/h1-11,23H |
| InChIK | QZKCBXPELRALCS-UHFFFAOYSA-N |
| TotalMolweight | 433.878 |
| Molweight | 433.878 |
| MonoisotopicMass | 433.040022 |
| CLogP | 3.4876 |
| CLogS | -5.664 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.15 |
| Relative PSA | 0.31939 |
| PolarSurfaceArea | 120.21 |
| Druglikeness | 5.9438 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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