| CAS Number | 546111-97-1 |
| Catalog Number | AG01EONG(AGN-PC-0SHO5Z) |
| Chemical Name | Litronesib (Racemate) |
| IUPAC Name | N-[4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide |
| InChI | InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) |
| InChI Key | YVAFBXLHPINSIK-UHFFFAOYSA-N |
| MDL Number | MFCD16620522 |
| Molecular Formula | C23H37N5O4S2 |
| Molecular Weight | 511.7010 |
| SMILES | C1C(C2(CNS(=O)(=O)CCNCC)N(C(=O)C(C)(C)C)N=C(NC(=O)C(C)(C)C)S2)=CC=CC=1 |
| Synonyms | Litronesib Racemate,
Litronesib (Racemate),
546111-97-1,
SCHEMBL368285,
HY-14846A,
AKOS032945071,
CS-6125,
CID11272219,
CID 11272219,
|
| Complexity | 865 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 511.229g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 511.7g/mol |
| Monoisotopic Mass | 511.229g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 154A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number