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(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1

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摘 要: (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide,Canonical SMILES: CNC(=O)C(=C1N(C(=O)C(S1)CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Br)C#N,Isomeric SMILES: CNC(=O)/C(=C\1/N(C(=O)[C@H]
[Synonyms]

[Structure]
 (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1

[ Properties Computed from Structure]
Molecular Weight511.21906 [g/mol]
Molecular FormulaC20H14BrCl2N3O2S
XLogP5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass508.936715
MonoIsotopic Mass508.936715
Topological Polar Surface Area73.2
Heavy Atom Count29
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,
3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
Canonical SMILES: CNC(=O)C(=C1N(C(=O)C(S1)CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Br)C#N
Isomeric SMILES: CNC(=O)/C(=C\1/N(C(=O)[C@H](S1)CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Br)/C#N
InChI: InChI=1/C20H14BrCl2N3O2S/c1-25-18(27)14(10-24)20-26(13-5-3-12(21)4-6-13)
19(28)17(29-20)9-11-2-7-15(22)16(23)8-11/h2-8,17H,9H2,1H3,(H,25,
27)/b20-14-/t17-/m1/s1/f/h25H

 
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