(5E)-3-benzyl-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C21H19N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-benzyl-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-benzyl-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C21H19N3O4S2 |
| Smiles | [O-][N+](c(cc1)cc(/C=C(\C(N2Cc3ccccc3)=O)/SC2=S)c1N1CCOCC1)=O |
| InChI | InChI=1S/C21H19N3O4S2/c25-20-19(30-21(29)23(20)14-15-4-2-1-3-5-15)13-16-12-17(24(26)27)6-7-18(16)22-8-10-28-11-9-22/h1-7,12-13H,8-11,14H2 |
| InChIK | IFUSIEUDUZJKSI-UHFFFAOYSA-N |
| TotalMolweight | 441.531 |
| Molweight | 441.531 |
| MonoisotopicMass | 441.081697 |
| CLogP | 1.5626 |
| CLogS | -5.024 |
| H Acceptors | 7 |
| TotalSurfaceArea | 321.75 |
| Relative PSA | 0.3296 |
| PolarSurfaceArea | 135.99 |
| Druglikeness | -1.5577 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-3-benzyl-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-benzyl-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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