CID 1801900

2-{[3-({2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl}sulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-n-(4-phenyl-1,3-thiazol-2-yl)acetamide

Structural Information

Molecular Formula
C24H18N6O2S5
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CSC3=NSC(=N3)SCC(=O)NC4=NC(=CS4)C5=CC=CC=C5
InChI
InChI=1S/C24H18N6O2S5/c31-19(27-21-25-17(11-33-21)15-7-3-1-4-8-15)13-35-23-29-24(37-30-23)36-14-20(32)28-22-26-18(12-34-22)16-9-5-2-6-10-16/h1-12H,13-14H2,(H,25,27,31)(H,26,28,32)
InChIKey
DBHKIBLWFHXEAN-UHFFFAOYSA-N
Compound name
2-[[5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.00946 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.01674 221.4
[M+Na]+ 604.99868 233.2
[M-H]- 581.00218 230.6
[M+NH4]+ 600.04328 226.7
[M+K]+ 620.97262 221.3
[M+H-H2O]+ 565.00672 218.8
[M+HCOO]- 627.00766 222.1
[M+CH3COO]- 641.02331 227.2
[M+Na-2H]- 602.98413 222.3
[M]+ 582.00891 222.0
[M]- 582.01001 222.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.