(2Z)-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
Formula:C19H14N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2Z)-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is a drug-like molecule.
| MolName | (2Z)-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide |
| MolecularFormula | C19H14N3O2BrS |
| Smiles | NC(/C(/C#N)=C(/N1c(cc2)ccc2Br)\SC(Cc2ccccc2)C1=O)=O |
| InChI | InChI=1S/C19H14BrN3O2S/c20-13-6-8-14(9-7-13)23-18(25)16(10-12-4-2-1-3-5-12)26-19(23)15(11-21)17(22)24/h1-9,16H,10H2,(H2,22,24)/t16-/m1/s1 |
| InChIK | LDTWWPYERVULGM-MRXNPFEDSA-N |
| TotalMolweight | 428.309 |
| Molweight | 428.309 |
| MonoisotopicMass | 426.999008 |
| CLogP | 3.3801 |
| CLogS | -5.225 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 280.85 |
| Relative PSA | 0.27043 |
| PolarSurfaceArea | 112.49 |
| Druglikeness | -0.59452 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon | racemate |
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1 - (2Z)-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide | 2 - (2Z)-2-[5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
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