| CAS Number | 223586-82-1 |
| Catalog Number | AG006YQ3(AGN-PC-0WNKHT) |
| Chemical Name | 3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1,2-benzothiazole |
| IUPAC Name | 3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1,2-benzothiazole |
| InChI | InChI=1S/C18H16N4S2/c1-3-7-15-13(5-1)17(19-23-15)21-9-11-22(12-10-21)18-14-6-2-4-8-16(14)24-20-18/h1-8H,9-12H2 |
| InChI Key | UGYNLCWENVIDFA-UHFFFAOYSA-N |
| MDL Number | MFCD28384717 |
| Molecular Formula | C18H16N4S2 |
| Molecular Weight | 352.4764 |
| SMILES | C1N(C2C3=C(C=CC=C3)SN=2)CCN(C2C3=C(C=CC=C3)SN=2)C1 |
| Synonyms | 223586-82-1,
Lurasidone Impurity 1,
CTK4E9275,
DTXSID00725069,
3,3'-(Piperazine-1,4-diyl)bis(1,2-benzothiazole),
1,2-BENZISOTHIAZOLE, 3,3'-(1,4-PIPERAZINEDIYL)BIS-,
3,3/'-(Piperazine-1,4-diyl)bis(1,2-benzothiazole),
3-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)benzo[d]isothiazole,
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| Complexity | 403 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 352.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 352.474g/mol |
| Monoisotopic Mass | 352.082g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 88.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number