(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
Formula:C27H22N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C27H22N2O4S |
| Smiles | CCc(cc1)cc2c1nc(N([C@H](/C(/C1=O)=C(/c3ccccc3)\O)c(cccc3)c3OC)C1=O)s2 |
| InChI | InChI=1S/C27H22N2O4S/c1-3-16-13-14-19-21(15-16)34-27(28-19)29-23(18-11-7-8-12-20(18)33-2)22(25(31)26(29)32)24(30)17-9-5-4-6-10-17/h4-15,23,30H,3H2,1-2H3/t23-/m0/s1 |
| InChIK | NITFDUJMLRKTIE-QHCPKHFHSA-N |
| TotalMolweight | 470.548 |
| Molweight | 470.548 |
| MonoisotopicMass | 470.130028 |
| CLogP | 4.9262 |
| CLogS | -5.481 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 344.43 |
| Relative PSA | 0.24406 |
| PolarSurfaceArea | 107.97 |
| Druglikeness | -0.31667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
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