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ST5134757 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]tri

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摘 要:ST5134757 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[5,,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone,Canonical SMILES: CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)CSC3=NN=C4N3C5=CC=CC=C5S4,InChI: InChI=1/C22H17FN4OS2/c1-13-11-17(14(2)26(1
[Synonyms]
ST5134757
[Structure]
ST5134757 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]tri

[ Properties Computed from Structure]
Molecular Weight436.524983 [g/mol]
Molecular FormulaC22H17FN4OS2
XLogP6.1
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count2
Exact Mass436.082781
MonoIsotopic Mass436.082781
Topological Polar Surface Area52.2
Heavy Atom Count30
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[5,
4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
Canonical SMILES: CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)CSC3=NN=C4N3C5=CC=CC=C5S4
InChI: InChI=1/C22H17FN4OS2/c1-13-11-17(14(2)26(13)16-9-7-15(23)8-10-16)19(28)
12-29-21-24-25-22-27(21)18-5-3-4-6-20(18)30-22/h3-11H,12H2,1-2H3

 
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