CID 5787473

(5z)-5-{[3-(3-fluoro-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C27H22FN3O3S2
SMILES
CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)C5=CC=CC=C5)F
InChI
InChI=1S/C27H22FN3O3S2/c1-2-12-34-23-11-10-18(14-22(23)28)25-19(16-31(29-25)20-7-4-3-5-8-20)15-24-26(32)30(27(35)36-24)17-21-9-6-13-33-21/h3-11,13-16H,2,12,17H2,1H3/b24-15-
InChIKey
UGODKZGOHNXWST-IWIPYMOSSA-N
Compound name
(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.10864 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.115916 222.8
[M+Na]+ 542.097858 235.1
[M-H]- 518.101364 236.8
[M+NH4]+ 537.142463 231.0
[M+K]+ 558.071798 227.7
[M+H-H2O]+ 502.105900 215.7
[M+HCOO]- 564.106841 234.6
[M+CH3COO]- 578.122491 232.1
[M+Na-2H]- 540.083306 212.6
[M]+ 519.10809142 230.0
[M]- 519.10918858 230.0
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.