当前位置: 首页 » 资料 » 化学物质数据库 » 2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,,3-thiaz

2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,,3-thiaz

放大字体  缩小字体 更新日期:2018-05-08  浏览次数:0
摘 要: 2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,,3-thiazolidin-2-ylidene]-2-cyanoacetamide,Canonical SMILES: CC1=CC=CC=C1CC2C(=O)N(C(=C(C#N)C(=O)N)S2)C3=CC=C(C=C3)Br,Isomeric SMILES: CC1=CC=CC=C1C[C@@H]2C(=O)N(C(=C(C#N)C(=O)N)S2)C3=CC=C
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight442.32894 [g/mol]
Molecular FormulaC20H16BrN3O2S
XLogP3.7
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass441.01466
MonoIsotopic Mass441.01466
Topological Polar Surface Area87.2
Heavy Atom Count27
Formal Charge0
Complexity678
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-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,
3-thiazolidin-2-ylidene]-2-cyanoacetamide
Canonical SMILES: CC1=CC=CC=C1CC2C(=O)N(C(=C(C#N)C(=O)N)S2)C3=CC=C(C=C3)Br
Isomeric SMILES: CC1=CC=CC=C1C[C@@H]2C(=O)N(C(=C(C#N)C(=O)N)S2)C3=CC=C(C=C3)Br
InChI: InChI=1/C20H16BrN3O2S/c1-12-4-2-3-5-13(12)10-17-19(26)24(15-8-6-14(21)7-
9-15)20(27-17)16(11-22)18(23)25/h2-9,17H,10H2,1H3,(H2,23,
25)/t17-/m1/s1/f/h23H2

 
本文导航:
  • (1) 2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,,3-thiaz
  • 下一篇:鳖甲
  • 上一篇:暂无
 
[ 资料搜索 ]  [ 加入收藏 ]  [ 告诉好友 ]  [ 打印本文 ]  [ 关闭窗口 ]

 

 
推荐图文
推荐资料
热门关注