CID 1889045

(5-{[3-(3-chloro-4-ethoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid

Structural Information

Molecular Formula
C23H18ClN3O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C/3\C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4)Cl
InChI
InChI=1S/C23H18ClN3O4S2/c1-2-31-18-9-8-14(10-17(18)24)21-15(12-27(25-21)16-6-4-3-5-7-16)11-19-22(30)26(13-20(28)29)23(32)33-19/h3-12H,2,13H2,1H3,(H,28,29)/b19-11+
InChIKey
HRYPEUZDMFSUCO-YBFXNURJSA-N
Compound name
2-[(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.04272 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.05000 215.9
[M+Na]+ 522.03194 228.7
[M+NH4]+ 517.07654 221.1
[M+K]+ 538.00588 221.3
[M-H]- 498.03544 220.0
[M+Na-2H]- 520.01739 220.8
[M]+ 499.04217 219.9
[M]- 499.04327 219.9
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.