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1,5,6-trimethyl-2,,2-dioxo-3-[[3-(trifluoromethyl)phenyl]hydrazinylid

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摘 要: 1,5,6-trimethyl-2,,2-dioxo-3-[[3-(trifluoromethyl)phenyl]hydrazinylidene]thieno[2,,3-c]thiazin-4-one,Canonical SMILES: CC1=C(SC2=C1C(=O)C(=NNC3=CC=CC(=C3)C(F)(F)F)S(=O)(=O)N2C)C,InChI: InChI=1/C16H14F3N3O3S2/c1-8-9(2)26-15-12(8)13(23)14(27(24,,25)22
[Synonyms]

[Structure]
 1,5,6-trimethyl-2,,2-dioxo-3-[[3-(trifluoromethyl)phenyl]hydrazinylid

[ Properties Computed from Structure]
Molecular Weight417.42587 [g/mol]
Molecular FormulaC16H14F3N3O3S2
XLogP3.4
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count2
Tautomer Count3
Exact Mass417.042867
MonoIsotopic Mass417.042867
Topological Polar Surface Area78.8
Heavy Atom Count27
Formal Charge0
Complexity735
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1,5,6-trimethyl-2,
2-dioxo-3-[[3-(trifluoromethyl)phenyl]hydrazinylidene]thieno[2,
3-c]thiazin-4-one
Canonical SMILES: CC1=C(SC2=C1C(=O)C(=NNC3=CC=CC(=C3)C(F)(F)F)S(=O)(=O)N2C)C
InChI: InChI=1/C16H14F3N3O3S2/c1-8-9(2)26-15-12(8)13(23)14(27(24,
25)22(15)3)21-20-11-6-4-5-10(7-11)16(17,18)19/h4-7,20H,1-3H3

 
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