2-[(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C13H8NO5ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C13H8NO5ClS2 |
| Smiles | OC(CN(C(/C(/S1)=C\c(cc2OCOc2c2)c2Cl)=O)C1=S)=O |
| InChI | InChI=1S/C13H8ClNO5S2/c14-7-3-9-8(19-5-20-9)1-6(7)2-10-12(18)15(4-11(16)17)13(21)22-10/h1-3H,4-5H2,(H,16,17) |
| InChIK | GYRKFVYJMREVDM-UHFFFAOYSA-N |
| TotalMolweight | 357.794 |
| Molweight | 357.794 |
| MonoisotopicMass | 356.953241 |
| CLogP | 1.2445 |
| CLogS | -4.36 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 236.26 |
| Relative PSA | 0.45805 |
| PolarSurfaceArea | 133.46 |
| Druglikeness | -1.6764 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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