CID 2129800

4-{4-[(e)-(3-isobutyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1-phenyl-1h-pyrazol-3-yl}-n,n-dimethylbenzenesulfonamide

Structural Information

Molecular Formula
C25H26N4O3S3
SMILES
CC(C)CN1C(=O)/C(=C\C2=CN(N=C2C3=CC=C(C=C3)S(=O)(=O)N(C)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C25H26N4O3S3/c1-17(2)15-28-24(30)22(34-25(28)33)14-19-16-29(20-8-6-5-7-9-20)26-23(19)18-10-12-21(13-11-18)35(31,32)27(3)4/h5-14,16-17H,15H2,1-4H3/b22-14+
InChIKey
ZMEOQWYDWNDCNH-HYARGMPZSA-N
Compound name
N,N-dimethyl-4-[4-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

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Patents

526.1167 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.12398 219.4
[M+Na]+ 549.10592 229.3
[M+NH4]+ 544.15052 224.3
[M+K]+ 565.07986 221.8
[M-H]- 525.10942 223.9
[M+Na-2H]- 547.09137 224.8
[M]+ 526.11615 223.3
[M]- 526.11725 223.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.