2-[(5E)-5-[(4-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C12H8NO3IS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-[(4-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[(4-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C12H8NO3IS2 |
| Smiles | OC(CN(C(/C(/S1)=C\c(cc2)ccc2I)=O)C1=S)=O |
| InChI | InChI=1S/C12H8INO3S2/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16) |
| InChIK | VBSYRXOFQDFCKF-UHFFFAOYSA-N |
| TotalMolweight | 405.232 |
| Molweight | 405.232 |
| MonoisotopicMass | 404.899032 |
| CLogP | 0.9642 |
| CLogS | -3.929 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 226.86 |
| Relative PSA | 0.38887 |
| PolarSurfaceArea | 115 |
| Druglikeness | -1.2902 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5E)-5-[(4-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-5-[(4-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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