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T5274409,,, :Molecular Weight426.939 [g/mol]Molecular FormulaC21H15C

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摘 要:T5274409,,, :Molecular Weight426.939 [g/mol]Molecular FormulaC21H15ClN2O2S2XLogP5.4H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count4Tautomer Count4Exact Mass426.026347MonoIsotopic Mass426.026347Topological Polar Surface Area58.2Heavy Atom Count28F
[Synonyms]
T5274409


Properties Computed from Structure:Molecular Weight426.939 [g/mol]Molecular FormulaC21H15ClN2O2S2XLogP5.4H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count4Tautomer Count4Exact Mass426.026347MonoIsotopic Mass426.026347Topological Polar Surface Area58.2Heavy Atom Count28Formal Charge0Complexity579Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 3-chloro-N'-(2-naphthalen-2-ylsulfanylacetyl)-1-benzothiophene-2-
carbohydrazide
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)SCC(=O)NNC(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI: InChI=1/C21H15ClN2O2S2/c22-19-16-7-3-4-8-17(16)28-20(19)21(26)24-23-18
(25)12-27-15-10-9-13-5-1-2-6-14(13)11-15/h1-11H,12H2,(H,23,25)(H,24,
26)/f/h23-24H


Compound Info:CID: 2091882  Create Date: 2005-07-14

Similar Compounds: 14 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9914591 - External ID: 2091882

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 25252195 - External ID: T5274409
   ChemSpider ( 1 )
SID: 36047178 - External ID: 1567888

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 6423444 - External ID: 5575302

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2091882Molecular Weight426.939 [g/mol]Molecular FormulaC21H15ClN2O2S2XLogP5.4H-Bond Donor2H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
T5274409,,,   :Molecular Weight426.939 [g/mol]Molecular FormulaC21H15C

[ Properties Computed from Structure]
Molecular Weight426.939 [g/mol]
Molecular FormulaC21H15ClN2O2S2
XLogP5.4
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count4
Exact Mass426.026347
MonoIsotopic Mass426.026347
Topological Polar Surface Area58.2
Heavy Atom Count28
Formal Charge0
Complexity579
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-chloro-N'-(2-naphthalen-2-ylsulfanylacetyl)-1-benzothiophene-2-
carbohydrazide
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)SCC(=O)NNC(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI: InChI=1/C21H15ClN2O2S2/c22-19-16-7-3-4-8-17(16)28-20(19)21(26)24-23-18
(25)12-27-15-10-9-13-5-1-2-6-14(13)11-15/h1-11H,12H2,(H,23,25)(H,24,
26)/f/h23-24H

 
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