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STK287607,,, :Molecular Weight451.47502 [g/mol]Molecular FormulaC21H

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摘 要:STK287607,,, :Molecular Weight451.47502 [g/mol]Molecular FormulaC21H13N3O5S2XLogP4.1H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count3Tautomer Count2Exact Mass451.029662MonoIsotopic Mass451.029662Topological Polar Surface Area106Heavy Atom Count31F
[Synonyms]
STK287607


Properties Computed from Structure:Molecular Weight451.47502 [g/mol]Molecular FormulaC21H13N3O5S2XLogP4.1H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count3Tautomer Count2Exact Mass451.029662MonoIsotopic Mass451.029662Topological Polar Surface Area106Heavy Atom Count31Formal Charge0Complexity770Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-
sulfanylidene-1,3-thiazolidin-3-yl]benzamide
Canonical SMILES: C1=CC=C(C=C1)C(=O)NN2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])SC2=S
Isomeric SMILES: C1=CC=C(C=C1)C(=O)NN2C(=O)/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])/
SC2=S
InChI: InChI=1/C21H13N3O5S2/c25-19(14-4-2-1-3-5-14)22-23-20(26)18(31-21(23)30)
12-16-10-11-17(29-16)13-6-8-15(9-7-13)24(27)28/h1-12H,(H,22,
25)/b18-12+/f/h22H


Compound Info:CID: 2716191  Create Date: 2005-07-16
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 74 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 8785818 - External ID: 2716191

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 26245586 - External ID: STK287607
   ChemSpider ( 1 )
SID: 30079879 - External ID: 2003740

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2716191Molecular Weight451.47502 [g/mol]Molecular FormulaC21H13N3O5S2XLogP4.1H-Bond Donor1H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
STK287607,,,   :Molecular Weight451.47502 [g/mol]Molecular FormulaC21H

[ Properties Computed from Structure]
Molecular Weight451.47502 [g/mol]
Molecular FormulaC21H13N3O5S2
XLogP4.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count2
Exact Mass451.029662
MonoIsotopic Mass451.029662
Topological Polar Surface Area106
Heavy Atom Count31
Formal Charge0
Complexity770
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: N-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-
sulfanylidene-1,3-thiazolidin-3-yl]benzamide
Canonical SMILES: C1=CC=C(C=C1)C(=O)NN2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])SC2=S
Isomeric SMILES: C1=CC=C(C=C1)C(=O)NN2C(=O)/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])/
SC2=S
InChI: InChI=1/C21H13N3O5S2/c25-19(14-4-2-1-3-5-14)22-23-20(26)18(31-21(23)30)
12-16-10-11-17(29-16)13-6-8-15(9-7-13)24(27)28/h1-12H,(H,22,
25)/b18-12+/f/h22H

 
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