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(2E,,6E)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-6-[[1-(phenylm

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摘 要: (2E,,6E)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-6-[[1-(phenylmethyl),indol-3-yl]methylidene]-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one,Canonical SMILES: C1CCN(C1)C(=O)C=C2NN3C(=N)C(=CC4=CN(C5=CC=CC=C54)CC6=CC=CC=C6)C(=O)N=,C3S2,Isomeric SMI
[Synonyms]

[Structure]
 (2E,,6E)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-6-[[1-(phenylm

[ Properties Computed from Structure]
Molecular Weight496.58346 [g/mol]
Molecular FormulaC27H24N6O2S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count2
Exact Mass496.168145
MonoIsotopic Mass496.168145
Topological Polar Surface Area93.8
Heavy Atom Count36
Formal Charge0
Complexity1010
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: (2E,
6E)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-6-[[1-(phenylmethyl)
indol-3-yl]methylidene]-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Canonical SMILES: C1CCN(C1)C(=O)C=C2NN3C(=N)C(=CC4=CN(C5=CC=CC=C54)CC6=CC=CC=C6)C(=O)N=
C3S2
Isomeric SMILES: C1CCN(C1)C(=O)\C=C\2/NN3C(=N)/C(=C\C4=CN(C5=CC=CC=C54)CC6=CC=CC=C6)/C(=
O)N=C3S2
InChI: InChI=1/C27H24N6O2S/c28-25-21(26(35)29-27-33(25)30-23(36-27)15-24(34)31-
12-6-7-13-31)14-19-17-32(16-18-8-2-1-3-9-18)22-11-5-4-10-20(19)22/h1-5,
8-11,14-15,17,28,30H,6-7,12-13,16H2/b21-14+,23-15+,28-25-

 
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