3-[(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide
Formula:C21H14N4O4Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
3-[(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide is a drug-like molecule.
| MolName | 3-[(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide |
| MolecularFormula | C21H14N4O4Cl2S |
| Smiles | O=C(CCc(n1C2=O)nnc1S/C2=C/c(cc1)cc2c1OCO2)Nc(cc(cc1)Cl)c1Cl |
| InChI | InChI=1S/C21H14Cl2N4O4S/c22-12-2-3-13(23)14(9-12)24-19(28)6-5-18-25-26-21-27(18)20(29)17(32-21)8-11-1-4-15-16(7-11)31-10-30-15/h1-4,7-9H,5-6,10H2,(H,24,28) |
| InChIK | RKUQFTYFSYZMJE-UHFFFAOYSA-N |
| TotalMolweight | 489.338 |
| Molweight | 489.338 |
| MonoisotopicMass | 488.01128 |
| CLogP | 4.4894 |
| CLogS | -6.088 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 333.78 |
| Relative PSA | 0.3111 |
| PolarSurfaceArea | 120.64 |
| Druglikeness | 3.7272 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide | 2 - 3-[(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide
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