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302938-07-4 | 3-Ethyl-5-[[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]-2-thioxo-4-thiazolidinone
CAS No: 302938-07-4 Catalog No: AG01EUS5 MDL No:
Product Description
Catalog Number:
AG01EUS5
Chemical Name:
3-Ethyl-5-[[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]-2-thioxo-4-thiazolidinone
CAS Number:
302938-07-4
Molecular Formula:
C21H16FN3OS2
Molecular Weight:
409.4996
IUPAC Name:
(5Z)-3-ethyl-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
InChI:
InChI=1S/C21H16FN3OS2/c1-2-24-20(26)18(28-21(24)27)12-15-13-25(17-6-4-3-5-7-17)23-19(15)14-8-10-16(22)11-9-14/h3-13H,2H2,1H3/b18-12-
InChI Key:
QAOGLVULFCHBNL-PDGQHHTCSA-N
SMILES:
CCN1C(=S)S/C(=C\c2cn(nc2c2ccc(cc2)F)c2ccccc2)/C1=O
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
409.072g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
409.497g/mol
Monoisotopic Mass:
409.072g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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