(7Z)-3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
Formula:C17H13N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(7Z)-3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is a drug-like molecule.
| MolName | (7Z)-3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one |
| MolecularFormula | C17H13N5O3S |
| Smiles | [O-][N+](c(cc1)ccc1N(CN1C2=O)CN=C1S/C2=C\c1ccncc1)=O |
| InChI | InChI=1S/C17H13N5O3S/c23-16-15(9-12-5-7-18-8-6-12)26-17-19-10-20(11-21(16)17)13-1-3-14(4-2-13)22(24)25/h1-9H,10-11H2 |
| InChIK | WVXKCZFNSOVVGA-UHFFFAOYSA-N |
| TotalMolweight | 367.388 |
| Molweight | 367.388 |
| MonoisotopicMass | 367.07391 |
| CLogP | 1.5323 |
| CLogS | -4.98 |
| H Acceptors | 8 |
| TotalSurfaceArea | 259.49 |
| Relative PSA | 0.34888 |
| PolarSurfaceArea | 119.92 |
| Druglikeness | -1.3353 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (7Z)-3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one | 2 - (7Z)-3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
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