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ASN 03795827,,, :Molecular Weight530.42074 [g/mol]Molecular FormulaC

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摘 要:ASN 03795827,,, :Molecular Weight530.42074 [g/mol]Molecular FormulaC20H16BrN7O2S2XLogP2.1H-Bond Donor2H-Bond Acceptor7Rotatable Bond Count8Tautomer Count6Exact Mass528.999027MonoIsotopic Mass528.999027Topological Polar Surface Area115Heavy Atom Cou
[Synonyms]
ASN 03795827


Properties Computed from Structure:Molecular Weight530.42074 [g/mol]Molecular FormulaC20H16BrN7O2S2XLogP2.1H-Bond Donor2H-Bond Acceptor7Rotatable Bond Count8Tautomer Count6Exact Mass528.999027MonoIsotopic Mass528.999027Topological Polar Surface Area115Heavy Atom Count32Formal Charge0Complexity635Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-(4-bromophenyl)-2-[5-[2-oxo-2-(1,
3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,
4-triazol-1-yl]acetamide
Canonical SMILES: C1=CC(=CC=C1NC(=O)CN2C(=NC(=N2)C3=CC=NC=C3)SCC(=O)NC4=NC=CS4)Br
InChI: InChI=1/C20H16BrN7O2S2/c21-14-1-3-15(4-2-14)24-16(29)11-28-20(26-18(27-
28)13-5-7-22-8-6-13)32-12-17(30)25-19-23-9-10-31-19/h1-10H,11-12H2,(H,
24,29)(H,23,25,30)/f/h24-25H


Compound Info:CID: 3178009  Create Date: 2005-08-10

Similar Compounds: 13 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9037818 - External ID: 3178009

Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4148764 - External ID: ASN 03795827
   ChemSpider ( 1 )
SID: 34518822 - External ID: 2429191

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5412357 - External ID: 3869615

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3178009Molecular Weight530.42074 [g/mol]Molecular FormulaC20H16BrN7O2S2XLogP2.1H-Bond Donor2H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
ASN 03795827,,,   :Molecular Weight530.42074 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight530.42074 [g/mol]
Molecular FormulaC20H16BrN7O2S2
XLogP2.1
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count6
Exact Mass528.999027
MonoIsotopic Mass528.999027
Topological Polar Surface Area115
Heavy Atom Count32
Formal Charge0
Complexity635
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: N-(4-bromophenyl)-2-[5-[2-oxo-2-(1,
3-thiazol-2-ylamino)ethyl]sulfanyl-3-pyridin-4-yl-1,2,
4-triazol-1-yl]acetamide
Canonical SMILES: C1=CC(=CC=C1NC(=O)CN2C(=NC(=N2)C3=CC=NC=C3)SCC(=O)NC4=NC=CS4)Br
InChI: InChI=1/C20H16BrN7O2S2/c21-14-1-3-15(4-2-14)24-16(29)11-28-20(26-18(27-
28)13-5-7-22-8-6-13)32-12-17(30)25-19-23-9-10-31-19/h1-10H,11-12H2,(H,
24,29)(H,23,25,30)/f/h24-25H

 
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