| CAS Number | 1283108-29-1 |
| Catalog Number | AG01APN5(AGN-PC-0WCNS8) |
| Chemical Name | 1-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid |
| IUPAC Name | 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid |
| InChI | InChI=1S/C12H12N2O4S2/c1-20(17,18)8-2-3-9-10(4-8)19-12(13-9)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16) |
| InChI Key | OQEIVGRFCPQVDW-UHFFFAOYSA-N |
| MDL Number | MFCD21091785 |
| Molecular Formula | C12H12N2O4S2 |
| Molecular Weight | 312.3647 |
| SMILES | CS(C1=CC2=C(N=C(N3CC(C(O)=O)C3)S2)C=C1)(=O)=O |
| Synonyms | 1-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid,
1283108-29-1,
ZINC61957915,
AKOS015958074,
MCULE-5282708552,
L-4307,
F2145-0617,
1-(6-methanesulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid,
|
| Complexity | 498 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.024g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.358g/mol |
| Monoisotopic Mass | 312.024g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 124A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
Lot Number