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ZINC02977302,,, :Molecular Weight464.39582 [g/mol]Molecular FormulaC

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摘 要:ZINC02977302,,, :Molecular Weight464.39582 [g/mol]Molecular FormulaC20H18BrNO3S2XLogP4.6H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count6Tautomer Count3Exact Mass462.991147MonoIsotopic Mass462.991147Topological Polar Surface Area47.6Heavy Atom Cou
[Synonyms]
ZINC02977302


Properties Computed from Structure:Molecular Weight464.39582 [g/mol]Molecular FormulaC20H18BrNO3S2XLogP4.6H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count6Tautomer Count3Exact Mass462.991147MonoIsotopic Mass462.991147Topological Polar Surface Area47.6Heavy Atom Count27Formal Charge0Complexity576Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (5E)-5-[[5-bromo-2-[2-(2,
6-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,
3-thiazolidin-4-one
Canonical SMILES: CC1=C(C(=CC=C1)C)OCCOC2=C(C=C(C=C2)Br)C=C3C(=O)NC(=S)S3
Isomeric SMILES: CC1=C(C(=CC=C1)C)OCCOC2=C(C=C(C=C2)Br)\C=C\3/C(=O)NC(=S)S3
InChI: InChI=1/C20H18BrNO3S2/c1-12-4-3-5-13(2)18(12)25-9-8-24-16-7-6-15(21)10-
14(16)11-17-19(23)22-20(26)27-17/h3-7,10-11H,8-9H2,1-2H3,(H,22,23,
26)/b17-11+/f/h22H


Compound Info:CID: 2277732  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 183 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29778570 - External ID: 1702389
   ZINC ( 1 )
SID: 2689180 - External ID: ZINC02977302

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2689180 - External ID: ZINC02977302

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2277732Molecular Weight464.39582 [g/mol]Molecular FormulaC20H18BrNO3S2XLogP4.6H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02977302,,,   :Molecular Weight464.39582 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight464.39582 [g/mol]
Molecular FormulaC20H18BrNO3S2
XLogP4.6
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count3
Exact Mass462.991147
MonoIsotopic Mass462.991147
Topological Polar Surface Area47.6
Heavy Atom Count27
Formal Charge0
Complexity576
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: (5E)-5-[[5-bromo-2-[2-(2,
6-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,
3-thiazolidin-4-one
Canonical SMILES: CC1=C(C(=CC=C1)C)OCCOC2=C(C=C(C=C2)Br)C=C3C(=O)NC(=S)S3
Isomeric SMILES: CC1=C(C(=CC=C1)C)OCCOC2=C(C=C(C=C2)Br)\C=C\3/C(=O)NC(=S)S3
InChI: InChI=1/C20H18BrNO3S2/c1-12-4-3-5-13(2)18(12)25-9-8-24-16-7-6-15(21)10-
14(16)11-17-19(23)22-20(26)27-17/h3-7,10-11H,8-9H2,1-2H3,(H,22,23,
26)/b17-11+/f/h22H

 
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