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STK284516,,, :Molecular Weight481.501 [g/mol]Molecular FormulaC22H15

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摘 要:STK284516,,, :Molecular Weight481.501 [g/mol]Molecular FormulaC22H15N3O6S2XLogP4.1H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count4Tautomer Count2Exact Mass481.040227MonoIsotopic Mass481.040227Topological Polar Surface Area115Heavy Atom Count33For
[Synonyms]
STK284516


Properties Computed from Structure:Molecular Weight481.501 [g/mol]Molecular FormulaC22H15N3O6S2XLogP4.1H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count4Tautomer Count2Exact Mass481.040227MonoIsotopic Mass481.040227Topological Polar Surface Area115Heavy Atom Count33Formal Charge0Complexity825Isotope 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-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-
sulfanylidene-1,3-thiazolidin-3-yl]benzamide
Canonical SMILES: COC1=CC(=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)NC(=O)C4=CC=CC=C4)[N+](=O)
[O-]
Isomeric SMILES: COC1=CC(=C(C=C1)C2=CC=C(O2)\C=C\3/C(=O)N(C(=S)S3)NC(=O)C4=CC=CC=C4)[N+]
(=O)[O-]
InChI: InChI=1/C22H15N3O6S2/c1-30-14-7-9-16(17(11-14)25(28)29)18-10-8-15(31-18)
12-19-21(27)24(22(32)33-19)23-20(26)13-5-3-2-4-6-13/h2-12H,1H3,(H,23,
26)/b19-12+/f/h23H


Compound Info:CID: 2716192  Create Date: 2005-07-16
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 19 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 8785819 - External ID: 2716192

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 26242843 - External ID: STK284516
   ChemSpider ( 1 )
SID: 30079880 - External ID: 2003741

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2716192Molecular Weight481.501 [g/mol]Molecular FormulaC22H15N3O6S2XLogP4.1H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
STK284516,,,   :Molecular Weight481.501 [g/mol]Molecular FormulaC22H15

[ Properties Computed from Structure]
Molecular Weight481.501 [g/mol]
Molecular FormulaC22H15N3O6S2
XLogP4.1
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count2
Exact Mass481.040227
MonoIsotopic Mass481.040227
Topological Polar Surface Area115
Heavy Atom Count33
Formal Charge0
Complexity825
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-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-
sulfanylidene-1,3-thiazolidin-3-yl]benzamide
Canonical SMILES: COC1=CC(=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)NC(=O)C4=CC=CC=C4)[N+](=O)
[O-]
Isomeric SMILES: COC1=CC(=C(C=C1)C2=CC=C(O2)\C=C\3/C(=O)N(C(=S)S3)NC(=O)C4=CC=CC=C4)[N+]
(=O)[O-]
InChI: InChI=1/C22H15N3O6S2/c1-30-14-7-9-16(17(11-14)25(28)29)18-10-8-15(31-18)
12-19-21(27)24(22(32)33-19)23-20(26)13-5-3-2-4-6-13/h2-12H,1H3,(H,23,
26)/b19-12+/f/h23H

 
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