[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-iodobenzoate
Formula:C17H10NO3IS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-iodobenzoate is a drug-like molecule.
| MolName | [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-iodobenzoate |
| MolecularFormula | C17H10NO3IS2 |
| Smiles | O=C(c1cccc(I)c1)Oc1ccc(/C=C(\C(N2)=O)/SC2=S)cc1 |
| InChI | InChI=1S/C17H10INO3S2/c18-12-3-1-2-11(9-12)16(21)22-13-6-4-10(5-7-13)8-14-15(20)19-17(23)24-14/h1-9H,(H,19,20,23) |
| InChIK | KLHKYVJROJDXAR-UHFFFAOYSA-N |
| TotalMolweight | 467.302 |
| Molweight | 467.302 |
| MonoisotopicMass | 466.914682 |
| CLogP | 3.0118 |
| CLogS | -5.986 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 277.67 |
| Relative PSA | 0.33504 |
| PolarSurfaceArea | 112.79 |
| Druglikeness | 2.825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-iodobenzoate | 2 - [4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-iodobenzoate
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