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2-[(5S)-3-(4-bromophenyl)-4-oxo-5-(phenylmethyl)-1,,3-thiazolidin-2-y

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摘 要: 2-[(5S)-3-(4-bromophenyl)-4-oxo-5-(phenylmethyl)-1,,3-thiazolidin-2-ylidene]-2-cyano-N-(phenylmethyl)acetamide,Canonical SMILES: C1=CC=C(C=C1)CC2C(=O)N(C(=C(C#N)C(=O)NCC3=CC=CC=C3)S2)C4=CC=C(C=C4)Br,Isomeric SMILES: C1=CC=C(C=C1)C[C@H]2C(=O)N(C(=C(C
[Synonyms]

[Structure]
 2-[(5S)-3-(4-bromophenyl)-4-oxo-5-(phenylmethyl)-1,,3-thiazolidin-2-y

[ Properties Computed from Structure]
Molecular Weight518.4249 [g/mol]
Molecular FormulaC26H20BrN3O2S
XLogP5.4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count2
Exact Mass517.04596
MonoIsotopic Mass517.04596
Topological Polar Surface Area73.2
Heavy Atom Count33
Formal Charge0
Complexity787
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(5S)-3-(4-bromophenyl)-4-oxo-5-(phenylmethyl)-1,
3-thiazolidin-2-ylidene]-2-cyano-N-(phenylmethyl)acetamide
Canonical SMILES: C1=CC=C(C=C1)CC2C(=O)N(C(=C(C#N)C(=O)NCC3=CC=CC=C3)S2)C4=CC=C(C=C4)Br
Isomeric SMILES: C1=CC=C(C=C1)C[C@H]2C(=O)N(C(=C(C#N)C(=O)NCC3=CC=CC=C3)S2)C4=CC=C(C=C4)
Br
InChI: InChI=1/C26H20BrN3O2S/c27-20-11-13-21(14-12-20)30-25(32)23(15-18-7-3-1-
4-8-18)33-26(30)22(16-28)24(31)29-17-19-9-5-2-6-10-19/h1-14,23H,15,17H2,
(H,29,31)/t23-/m0/s1/f/h29H

 
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