CID 5917580

(5z)-3-cyclopentyl-5-{[3-(4-isobutoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C28H29N3O2S2
SMILES
CC(C)COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)C5=CC=CC=C5
InChI
InChI=1S/C28H29N3O2S2/c1-19(2)18-33-24-14-12-20(13-15-24)26-21(17-30(29-26)22-8-4-3-5-9-22)16-25-27(32)31(28(34)35-25)23-10-6-7-11-23/h3-5,8-9,12-17,19,23H,6-7,10-11,18H2,1-2H3/b25-16-
InChIKey
VKEQZIBGGDBOLD-XYGWBWBKSA-N
Compound name
(5Z)-3-cyclopentyl-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.1701 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.17738 222.7
[M+Na]+ 526.15932 230.3
[M-H]- 502.16282 235.6
[M+NH4]+ 521.20392 232.2
[M+K]+ 542.13326 223.0
[M+H-H2O]+ 486.16736 215.7
[M+HCOO]- 548.16830 230.6
[M+CH3COO]- 562.18395 230.3
[M+Na-2H]- 524.14477 209.8
[M]+ 503.16955 224.6
[M]- 503.17065 224.6
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.