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374598-96-6 | 3-[2-(3,4-Dimethoxyphenyl)ethyl]-5-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
CAS No: 374598-96-6 Catalog No: AG01EVQT MDL No:
Product Description
Catalog Number:
AG01EVQT
Chemical Name:
3-[2-(3,4-Dimethoxyphenyl)ethyl]-5-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
CAS Number:
374598-96-6
Molecular Formula:
C29H24FN3O3S2
Molecular Weight:
545.6476
IUPAC Name:
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
InChI:
InChI=1S/C29H24FN3O3S2/c1-35-24-13-8-19(16-25(24)36-2)14-15-32-28(34)26(38-29(32)37)17-21-18-33(23-6-4-3-5-7-23)31-27(21)20-9-11-22(30)12-10-20/h3-13,16-18H,14-15H2,1-2H3/b26-17-
InChI Key:
LSQAOWHPONQSNK-ONUIUJJFSA-N
SMILES:
COc1cc(CCN2C(=S)S/C(=C\c3cn(nc3c3ccc(cc3)F)c3ccccc3)/C2=O)ccc1OC
Properties
Complexity:
862
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
545.124g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
545.647g/mol
Monoisotopic Mass:
545.124g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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