当前位置: 首页 » 资料 » 化学物质数据库 » ZINC01120246,,, :Molecular Weight399.458463 [g/mol]Molecular Formula

ZINC01120246,,, :Molecular Weight399.458463 [g/mol]Molecular Formula

放大字体  缩小字体 更新日期:2018-05-06  浏览次数:4
摘 要:ZINC01120246,,, :Molecular Weight399.458463 [g/mol]Molecular FormulaC20H14FNO3S2XLogP4.1H-Bond Donor0H-Bond Acceptor4Rotatable Bond Count6Exact Mass399.039913MonoIsotopic Mass399.039913Topological Polar Surface Area46.6Heavy Atom Count27Formal Char
[Synonyms]
ZINC01120246


Properties Computed from Structure:Molecular Weight399.458463 [g/mol]Molecular FormulaC20H14FNO3S2XLogP4.1H-Bond Donor0H-Bond Acceptor4Rotatable Bond Count6Exact Mass399.039913MonoIsotopic Mass399.039913Topological Polar Surface Area46.6Heavy Atom Count27Formal Charge0Complexity643Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,
3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
Canonical SMILES: C=CCN1C(=O)C(=CC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3F)SC1=S
Isomeric SMILES: C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3F)/SC1=S
InChI: InChI=1/C20H14FNO3S2/c1-2-11-22-18(23)17(27-20(22)26)12-13-7-9-14(10-8-
13)25-19(24)15-5-3-4-6-16(15)21/h2-10,12H,1,11H2/b17-12-


Compound Info:CID: 2182574  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 113 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 10149611 - External ID: 2182574

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3567665 - External ID: 7325633
   ChemSpider ( 1 )
SID: 41827953 - External ID: 1629904
   ZINC ( 1 )
SID: 1607877 - External ID: ZINC01120246

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 1607877 - External ID: ZINC01120246

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2182574Molecular Weight399.458463 [g/mol]Molecular FormulaC20H14FNO3S2XLogP4.1H-Bond Donor0H-Bond Acceptor4  Links
Chemical Structure Search

 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility var gaJsHost = (("https:" == document.location.protocol) ? "https://www." : "http://www."); document.write(unescape("%3Cscript src='" + gaJsHost + "ncbi.nlm.nih.gov/Structure/ga.js' type='text/javascript'%3E%3C/script%3E"));var pageTracker = _gat._getTracker("UA-4307947-1"); pageTracker._initData(); pageTracker._trackPageview();
[Structure]
ZINC01120246,,,   :Molecular Weight399.458463 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight399.458463 [g/mol]
Molecular FormulaC20H14FNO3S2
XLogP4.1
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass399.039913
MonoIsotopic Mass399.039913
Topological Polar Surface Area46.6
Heavy Atom Count27
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,
3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
Canonical SMILES: C=CCN1C(=O)C(=CC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3F)SC1=S
Isomeric SMILES: C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3F)/SC1=S
InChI: InChI=1/C20H14FNO3S2/c1-2-11-22-18(23)17(27-20(22)26)12-13-7-9-14(10-8-
13)25-19(24)15-5-3-4-6-16(15)21/h2-10,12H,1,11H2/b17-12-

 
本文导航:
  • (1) ZINC01120246,,, :Molecular Weight399.458463 [g/mol]Molecular Formula
  • 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