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722464-06-4 | 4-{4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
CAS No: 722464-06-4 Catalog No: AG019HUF MDL No:MFCD03956505
Product Description
Catalog Number:
AG019HUF
Chemical Name:
4-{4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
CAS Number:
722464-06-4
Molecular Formula:
C23H22N4O4S
Molecular Weight:
450.5102
MDL Number:
MFCD03956505
IUPAC Name:
4-[4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
InChI:
InChI=1S/C23H22N4O4S/c1-4-31-19-13-15(10-11-18(19)28)12-17-21(29)26(23(32)24-17)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,28H,4H2,1-3H3,(H,24,32)
InChI Key:
PGMDZTMNDOBGFY-UHFFFAOYSA-N
SMILES:
CCOc1cc(ccc1O)C=C1NC(=S)N(C1=O)c1c(C)n(n(c1=O)c1ccccc1)C
Properties
Complexity:
851
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.136g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
450.513g/mol
Monoisotopic Mass:
450.136g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
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