| CAS Number | 1251000-52-8 |
| Catalog Number | AG00HHYX(AGN-PC-0WG4U5) |
| Chemical Name | 9,9-dioxo-9λ⁶-thia-2,4,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylic acid |
| IUPAC Name | 6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid |
| InChI | InChI=1S/C11H9N3O4S/c15-11(16)10-8-5-13-19(17,18)9-4-2-1-3-7(9)14(8)6-12-10/h1-4,6,13H,5H2,(H,15,16) |
| InChI Key | TWZSTJIASBYHLD-UHFFFAOYSA-N |
| MDL Number | MFCD14581428 |
| Molecular Formula | C11H9N3O4S |
| Molecular Weight | 279.2719 |
| SMILES | OC(=O)c1ncn-2c1CNS(=O)(=O)c1ccccc-21 |
| Synonyms | 6,6-Dioxo-5,6-Dihydro-4H-6L6-Thia-2,5,10B-Triaza-Benzo[E]Azulene-3-Carboxylic Acid,
1251000-52-8,
MFCD14581428,
AM805225,
CS-0037867,
4,5-Dihydrobenzo[f]imidazo[5,1-d][1,2,5]thiadiazepine-3-carboxylic acid 6,6-dioxide,
6,6-Dioxo-5,6-dihydro-4H-6l6-thia-2,5,10b-triaza-benzo[e]azulene-3-carboxylicacid,
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| Complexity | 475 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.031g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.27g/mol |
| Monoisotopic Mass | 279.031g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number