CID 6249029

4-((5z)-5-{[3-(4-butoxy-3-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid

Structural Information

Molecular Formula
C28H29N3O4S2
SMILES
CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)C4=CC=CC=C4)C
InChI
InChI=1S/C28H29N3O4S2/c1-3-4-15-35-23-13-12-20(16-19(23)2)26-21(18-31(29-26)22-9-6-5-7-10-22)17-24-27(34)30(28(36)37-24)14-8-11-25(32)33/h5-7,9-10,12-13,16-18H,3-4,8,11,14-15H2,1-2H3,(H,32,33)/b24-17-
InChIKey
IVERBBCDQHIQMV-ULJHMMPZSA-N
Compound name
4-[(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.16 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.16728 229.3
[M+Na]+ 558.14922 240.3
[M+NH4]+ 553.19382 233.4
[M+K]+ 574.12316 232.8
[M-H]- 534.15272 233.1
[M+Na-2H]- 556.13467 233.1
[M]+ 535.15945 232.6
[M]- 535.16055 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.

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No patent data available for this compound.