| CAS Number | 1579991-61-9 |
| Catalog Number | AG00ABNE |
| Chemical Name | Chitinase-IN-1 |
| IUPAC Name | 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione |
| InChI | InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3 |
| InChI Key | YHPDOCZSFWEMOD-UHFFFAOYSA-N |
| MDL Number | MFCD28385840 |
| Molecular Formula | C18H16N4O2S |
| Molecular Weight | 352.4102 |
| SMILES | C1C2C=CC=C3C(=O)N(CCNCC4=NN=C(C)S4)C(=O)C(C=23)=CC=1 |
| Synonyms | Chitinase-IN-1,
1579991-61-9,
2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione,
2-(2-(((5-methyl-1,3,4-thiadiazol-2-yl)methyl)amino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione,
ZINC224698038,
CS-3501,
HY-18598,
B4847,
1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE,2-[2-[[(5-METHYL-1,3,4-THIADIAZOL-2-YL)METHYL]AMINO]ETHYL]-,
NF1,
|
| Complexity | 501 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 352.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 352.412g/mol |
| Monoisotopic Mass | 352.099g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number