3-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
Formula:C15H13N2O6S4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is a drug-like molecule.
| MolName | 3-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate |
| MolecularFormula | C15H13N2O6S4 |
| Smiles | [O-]S(CCCN(c(cccc1)c1S1)/C1=C(\C(N1CC(O)=O)=O)/SC1=S)(=O)=O |
| InChI | InChI=1S/C15H14N2O6S4/c18-11(19)8-17-13(20)12(26-15(17)24)14-16(6-3-7-27(21,22)23)9-4-1-2-5-10(9)25-14/h1-2,4-5H,3,6-8H2,(H,18,19)(H,21,22,23)/p-1 |
| InChIK | WIJGQRQJXZNHFY-UHFFFAOYSA-M |
| TotalMolweight | 445.54 |
| Molweight | 445.54 |
| MonoisotopicMass | 444.965643 |
| CLogP | -2.6485 |
| CLogS | -3.611 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 290.47 |
| Relative PSA | 0.5237 |
| PolarSurfaceArea | 209.12 |
| Druglikeness | -13.326 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| 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 - 3-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate | 2 - 3-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
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