C21H18N4O5S
5-amino-2-[(3,4-dimethoxyphenyl)methyl]-6-[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Also Known As: (Z)-6-(3,4-dihydroxybenzylidene)-2-(3,4-dimethoxybenzyl)-5-imino-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one
CAS: 844862-40-4
| Molecular Formula | C21H18N4O5S |
|---|---|
| Molecular Weight | 438.0998 g/mol |
| LogP | 2.3054 |
| Topological Polar Surface Area | 129.04 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 438.0998 |
| Monoisotopic Mass | 438.0998 |
| Heavy Atoms | 31 |
| Complexity | 1349.7894 |
Chemical Identifiers
| CAS Number | 844862-40-4 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CC2=NN3C(=C(C(=O)N=C3S2)/C=C/4\C=CC(=O)C(=C4)O)N)OC |
Product Overview
C21H18N4O5S (CAS 844862-40-4), with molecular formula C21H18N4O5S and molecular weight 438.0998 g/mol. IUPAC: 5-amino-2-[(3,4-dimethoxyphenyl)methyl]-6-[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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