DiSC3 (5)

Chemical Information
potent inhibitor of endogenous respiration of Ehrlich ascites tumor cells; RN given refers to iodide; RN for parent cpd not in Chemline 10/24/83; structure
| CAS Number | 53213-94-8 |
| PubChem CID | 6504818 |
| IUPAC Name | (2Z)-3-propyl-2-[(2E,4E)-5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide |
| Molecular Formula | C25H27IN2S2 |
| Molecular Weight | 546.5 |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 564 |
| Property | Value |
|---|---|
| Molecular Weight | 546.5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 546.06604 |
| Monoisotopic Mass | 546.06604 |
| Topological Polar Surface Area | 60.7 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 564 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 2 |
| Compound Is Canonicalized | Yes |
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