(5E)-3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C27H20N3O2ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is not a drug-like molecule.
| MolName | (5E)-3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C27H20N3O2ClS3 |
| Smiles | O=C(CCN(C(/C(/S1)=C\c(cc2)ccc2Cl)=O)C1=S)n1c(SCc2ccccc2)nc2c1cccc2 |
| InChI | InChI=1S/C27H20ClN3O2S3/c28-20-12-10-18(11-13-20)16-23-25(33)30(27(34)36-23)15-14-24(32)31-22-9-5-4-8-21(22)29-26(31)35-17-19-6-2-1-3-7-19/h1-13,16H,14-15,17H2 |
| InChIK | NERFXVSFYVVJHR-UHFFFAOYSA-N |
| TotalMolweight | 550.126 |
| Molweight | 550.126 |
| MonoisotopicMass | 549.040614 |
| CLogP | 5.5113 |
| CLogS | -7.568 |
| H Acceptors | 5 |
| TotalSurfaceArea | 396.74 |
| Relative PSA | 0.27839 |
| PolarSurfaceArea | 137.89 |
| Druglikeness | 4.5568 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (5E)-3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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