| CAS Number | 1820684-04-5 |
| Catalog Number | AG01C63X(AGN-PC-0WCONK) |
| Chemical Name | 4-bromo-2-(3-hydroxyazetidin-1-yl)-1,3-benzothiazole-6-carboxylic acid |
| IUPAC Name | 4-bromo-2-(3-hydroxyazetidin-1-yl)-1,3-benzothiazole-6-carboxylic acid |
| InChI | InChI=1S/C11H9BrN2O3S/c12-7-1-5(10(16)17)2-8-9(7)13-11(18-8)14-3-6(15)4-14/h1-2,6,15H,3-4H2,(H,16,17) |
| InChI Key | RXHGWZNASQPBLM-UHFFFAOYSA-N |
| MDL Number | MFCD29037857 |
| Molecular Formula | C11H9BrN2O3S |
| Molecular Weight | 329.1698 |
| SMILES | OC1CN(C2SC3=C(C(=CC(C(O)=O)=C3)Br)N=2)C1 |
| Synonyms | 4-bromo-2-(3-hydroxyazetidin-1-yl)benzo[d]thiazole-6-carboxylic acid,
1820684-04-5,
AKOS025312827,
ZINC225521027,
F2184-0235,
4-bromo-2-(3-hydroxyazetidin-1-yl)-1,3-benzothiazole-6-carboxylic acid,
|
| Complexity | 353 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 327.952g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 329.168g/mol |
| Monoisotopic Mass | 327.952g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number