CID 5939155

(5z)-5-{[3-(4-ethoxy-3-nitrophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(4-fluorobenzyl)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C28H21FN4O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)C5=CC=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C28H21FN4O4S2/c1-2-37-24-13-10-19(14-23(24)33(35)36)26-20(17-32(30-26)22-6-4-3-5-7-22)15-25-27(34)31(28(38)39-25)16-18-8-11-21(29)12-9-18/h3-15,17H,2,16H2,1H3/b25-15-
InChIKey
USSCLVQDVXRIQP-MYYYXRDXSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.0988 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.10608 226.0
[M+Na]+ 583.08802 239.7
[M+NH4]+ 578.13262 230.8
[M+K]+ 599.06196 233.9
[M-H]- 559.09152 233.1
[M+Na-2H]- 581.07347 233.5
[M]+ 560.09825 230.6
[M]- 560.09935 230.6
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.