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(2Z,,6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-

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摘 要: (2Z,,6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-,2-propylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one,Canonical SMILES: CCC=C1NN2C(=N)C(=CC3=CC(=C(C=C3)OCC4=CC=CC=C4F)Cl)C(=O)N=C2S1,Isomeric SMILES: CC\C=C/1\NN2C(=N
[Synonyms]

[Structure]
 (2Z,,6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-

[ Properties Computed from Structure]
Molecular Weight456.920323 [g/mol]
Molecular FormulaC22H18ClFN4O2S
XLogP5.1
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass456.082302
MonoIsotopic Mass456.082302
Topological Polar Surface Area77.8
Heavy Atom Count31
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count2
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2Z,
6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-
2-propylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Canonical SMILES: CCC=C1NN2C(=N)C(=CC3=CC(=C(C=C3)OCC4=CC=CC=C4F)Cl)C(=O)N=C2S1
Isomeric SMILES: CC\C=C/1\NN2C(=N)/C(=C\C3=CC(=C(C=C3)OCC4=CC=CC=C4F)Cl)/C(=O)N=C2S1
InChI: InChI=1/C22H18ClFN4O2S/c1-2-5-19-27-28-20(25)15(21(29)26-22(28)31-19)10-
13-8-9-18(16(23)11-13)30-12-14-6-3-4-7-17(14)24/h3-11,25,27H,2,12H2,
1H3/b15-10+,19-5-,25-20-

 
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