[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Formula:C15H11N4O3F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate |
| MolecularFormula | C15H11N4O3F3S |
| Smiles | N/C(/c1ccc(C(F)(F)F)cc1)=N/OC(C1=CN=C2SCCN2C1=O)=O |
| InChI | InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-3-1-8(2-4-9)11(19)21-25-13(24)10-7-20-14-22(12(10)23)5-6-26-14/h1-4,7H,5-6H2,(H2,19,21) |
| InChIK | XJUDKFUASLVLAT-UHFFFAOYSA-N |
| TotalMolweight | 384.337 |
| Molweight | 384.337 |
| MonoisotopicMass | 384.050395 |
| CLogP | 1.6237 |
| CLogS | -3.937 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 255.7 |
| Relative PSA | 0.37313 |
| PolarSurfaceArea | 122.65 |
| Druglikeness | -7.7011 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate | 2 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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