2-[(5E)-4-oxo-2-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
Formula:C17H16N2O6S4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-4-oxo-2-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C17H16N2O6S4 |
| Smiles | OC(CN(C(/C(/S1)=C\C=C2\Sc(cccc3)c3N2CCCS(O)(=O)=O)=O)C1=S)=O |
| InChI | InChI=1S/C17H16N2O6S4/c20-15(21)10-19-16(22)13(28-17(19)26)6-7-14-18(8-3-9-29(23,24)25)11-4-1-2-5-12(11)27-14/h1-2,4-7H,3,8-10H2,(H,20,21)(H,23,24,25) |
| InChIK | KYXTYXJIYHKQAT-UHFFFAOYSA-N |
| TotalMolweight | 472.586 |
| Molweight | 472.586 |
| MonoisotopicMass | 471.989118 |
| CLogP | -0.7443 |
| CLogS | -3.923 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 315.79 |
| Relative PSA | 0.47798 |
| PolarSurfaceArea | 206.29 |
| Druglikeness | -9.7892 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-4-oxo-2-sulfanylidene-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
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