CID 16429456

4-{4-[(z)-(3-sec-butyl-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
CCC(C)N1C(=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/c1-5-17(2)29-24(30)22(34-25(29)33)15-19-16-28(20-9-7-6-8-10-20)26-23(19)18-11-13-21(14-12-18)35(31,32)27(3)4/h6-17H,5H2,1-4H3/b22-15-
InChIKey
HQAYDDOXTMGHGB-JCMHNJIXSA-N
Compound name
4-[4-[(Z)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.