2-[(5E)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
Formula:C13H16N2O6S4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C13H16N2O6S4 |
| Smiles | OC(CN(C(/C(/S1)=C\C=C2\SCCN2CCCS(O)(=O)=O)=S)C1=O)=O |
| InChI | InChI=1S/C13H16N2O6S4/c16-11(17)8-15-12(22)9(24-13(15)18)2-3-10-14(5-6-23-10)4-1-7-25(19,20)21/h2-3H,1,4-8H2,(H,16,17)(H,19,20,21) |
| InChIK | MYMKMLSKLNEZRI-UHFFFAOYSA-N |
| TotalMolweight | 424.542 |
| Molweight | 424.542 |
| MonoisotopicMass | 423.989118 |
| CLogP | -1.934 |
| CLogS | -2.491 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 283.55 |
| Relative PSA | 0.53232 |
| PolarSurfaceArea | 206.29 |
| Druglikeness | -10.429 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 12 |
| Symmetricatoms | 1 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(5E)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
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