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ZINC02978616,,, :Molecular Weight498.9619 [g/mol]Molecular FormulaC2

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摘 要:ZINC02978616,,, :Molecular Weight498.9619 [g/mol]Molecular FormulaC22H15ClN4O4S2XLogP5.1H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count4Tautomer Count5Exact Mass498.022324MonoIsotopic Mass498.022324Topological Polar Surface Area106Heavy Atom Coun
[Synonyms]
ZINC02978616


Properties Computed from Structure:Molecular Weight498.9619 [g/mol]Molecular FormulaC22H15ClN4O4S2XLogP5.1H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count4Tautomer Count5Exact Mass498.022324MonoIsotopic Mass498.022324Topological Polar Surface Area106Heavy Atom Count33Formal Charge0Complexity742Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[[5-(1,
3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxy-3-
nitrobenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)Cl)[N+](=O)
[O-]
InChI: InChI=1/C22H15ClN4O4S2/c1-31-18-9-7-12(11-17(18)27(29)30)20(28)26-22(32)
25-16-10-13(6-8-14(16)23)21-24-15-4-2-3-5-19(15)33-21/h2-11H,1H3,(H2,25,
26,28,32)/f/h25-26H


Compound Info:CID: 2278785  Create Date: 2005-07-15

Similar Compounds: 55 Links


Substance Info:Substances:
    All: 7 Links
    Same structure: 6 Links
    Mixture: 1 Link

Category: [for same structure substances]Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID: 8990380 - External ID: 2278785
   MTDP ( 1 )
SID: 8128625 - External ID: 6385150

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3462224 - External ID: 6385150
   ChemSpider ( 1 )
SID: 29779374 - External ID: 1703193
   ZINC ( 1 )
SID: 2690473 - External ID: ZINC02978616

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 4624663 - External ID: 4200147
   ZINC ( 1 )
SID: 2690473 - External ID: ZINC02978616

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2278785Molecular Weight498.9619 [g/mol]Molecular FormulaC22H15ClN4O4S2XLogP5.1H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search
BioActivity Summary:
This Compound
with Similar Compounds


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[Structure]
ZINC02978616,,,   :Molecular Weight498.9619 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight498.9619 [g/mol]
Molecular FormulaC22H15ClN4O4S2
XLogP5.1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count5
Exact Mass498.022324
MonoIsotopic Mass498.022324
Topological Polar Surface Area106
Heavy Atom Count33
Formal Charge0
Complexity742
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-[[5-(1,
3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxy-3-
nitrobenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)Cl)[N+](=O)
[O-]
InChI: InChI=1/C22H15ClN4O4S2/c1-31-18-9-7-12(11-17(18)27(29)30)20(28)26-22(32)
25-16-10-13(6-8-14(16)23)21-24-15-4-2-3-5-19(15)33-21/h2-11H,1H3,(H2,25,
26,28,32)/f/h25-26H

 
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