methyl 4-[[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
Formula:C21H20N2O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
methyl 4-[[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate is a drug-like molecule.
| MolName | methyl 4-[[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate |
| MolecularFormula | C21H20N2O4S |
| Smiles | CCOc(cc1)ccc1N(C(C(N1C)=Cc(cc2)ccc2C(OC)=O)=O)C1=S |
| InChI | InChI=1S/C21H20N2O4S/c1-4-27-17-11-9-16(10-12-17)23-19(24)18(22(2)21(23)28)13-14-5-7-15(8-6-14)20(25)26-3/h5-13H,4H2,1-3H3 |
| InChIK | IYUQSNGNQHVPPG-UHFFFAOYSA-N |
| TotalMolweight | 396.466 |
| Molweight | 396.466 |
| MonoisotopicMass | 396.114378 |
| CLogP | 3.4791 |
| CLogS | -4.4 |
| H Acceptors | 6 |
| TotalSurfaceArea | 303.58 |
| Relative PSA | 0.26741 |
| PolarSurfaceArea | 91.17 |
| Druglikeness | 0.091422 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - methyl 4-[[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate | 2 - methyl 4-[[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
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