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(2Z,,6E)-5-imino-2-[(3-methylphenoxy)methylidene]-6-[[4-[(3-methylphe

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摘 要: (2Z,,6E)-5-imino-2-[(3-methylphenoxy)methylidene]-6-[[4-[(3-methylphenyl),methoxy]phenyl]methylidene]-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one,Canonical SMILES: CC1=CC(=CC=C1)COC2=CC=C(C=C2)C=C3C(=N)N4C(=NC3=O)SC(=COC5=CC=CC(=C5)C)N4,Isomeric SMI
[Synonyms]

[Structure]
 (2Z,,6E)-5-imino-2-[(3-methylphenoxy)methylidene]-6-[[4-[(3-methylphe

[ Properties Computed from Structure]
Molecular Weight496.58016 [g/mol]
Molecular FormulaC28H24N4O3S
XLogP6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass496.156911
MonoIsotopic Mass496.156911
Topological Polar Surface Area87
Heavy Atom Count36
Formal Charge0
Complexity924
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)-5-imino-2-[(3-methylphenoxy)methylidene]-6-[[4-[(3-methylphenyl)
methoxy]phenyl]methylidene]-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Canonical SMILES: CC1=CC(=CC=C1)COC2=CC=C(C=C2)C=C3C(=N)N4C(=NC3=O)SC(=COC5=CC=CC(=C5)C)N4
Isomeric SMILES: CC1=CC(=CC=C1)COC2=CC=C(C=C2)\C=C\3/C(=N)N4C(=NC3=O)S/C(=C\OC5=CC=CC(=
C5)C)/N4
InChI: InChI=1/C28H24N4O3S/c1-18-5-3-7-21(13-18)16-34-22-11-9-20(10-12-22)15-
24-26(29)32-28(30-27(24)33)36-25(31-32)17-35-23-8-4-6-19(2)14-23/h3-15,
17,29,31H,16H2,1-2H3/b24-15+,25-17-,29-26-

 
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