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722466-42-4 | 1,5-dimethyl-4-{4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
CAS No: 722466-42-4 Catalog No: AG019HUB MDL No:MFCD03956569
Product Description
Catalog Number:
AG019HUB
Chemical Name:
1,5-dimethyl-4-{4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
CAS Number:
722466-42-4
Molecular Formula:
C20H18N4O2S2
Molecular Weight:
410.5125
MDL Number:
MFCD03956569
IUPAC Name:
1,5-dimethyl-4-[4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
InChI:
InChI=1S/C20H18N4O2S2/c1-12-9-10-28-16(12)11-15-18(25)23(20(27)21-15)17-13(2)22(3)24(19(17)26)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,21,27)
InChI Key:
ATGBAJNQFDEKIK-UHFFFAOYSA-N
SMILES:
S=C1NC(=Cc2sccc2C)C(=O)N1c1c(C)n(n(c1=O)c1ccccc1)C
Properties
Complexity:
772
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.087g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
410.51g/mol
Monoisotopic Mass:
410.087g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
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