CID 5783574

6-((5z)-5-{[3-(4-ethoxy-3-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid

Structural Information

Molecular Formula
C27H26FN3O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C27H26FN3O4S2/c1-2-35-22-13-12-18(15-21(22)28)25-19(17-31(29-25)20-9-5-3-6-10-20)16-23-26(34)30(27(36)37-23)14-8-4-7-11-24(32)33/h3,5-6,9-10,12-13,15-17H,2,4,7-8,11,14H2,1H3,(H,32,33)/b23-16-
InChIKey
NUQSJTCNFNHUOO-KQWNVCNZSA-N
Compound name
6-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1349 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.14218 230.1
[M+Na]+ 562.12412 240.0
[M+NH4]+ 557.16872 233.4
[M+K]+ 578.09806 232.8
[M-H]- 538.12762 232.3
[M+Na-2H]- 560.10957 233.1
[M]+ 539.13435 232.6
[M]- 539.13545 232.6
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.