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STOCK4S-16704,,, :Molecular Weight474.32774 [g/mol]Molecular Formula

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摘 要:STOCK4S-16704,,, :Molecular Weight474.32774 [g/mol]Molecular FormulaC20H16BrN3O4SXLogP4H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count5Exact Mass473.004489MonoIsotopic Mass473.004489Topological Polar Surface Area75.5Heavy Atom Count29Formal Charg
[Synonyms]
STOCK4S-16704


Properties Computed from Structure:Molecular Weight474.32774 [g/mol]Molecular FormulaC20H16BrN3O4SXLogP4H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count5Exact Mass473.004489MonoIsotopic Mass473.004489Topological Polar Surface Area75.5Heavy Atom Count29Formal Charge0Complexity625Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (5Z)-2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,
3]thiazolo[2,3-e][1,2,4]triazol-6-one
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=C2C(=O)N3C(=NC(=N3)C4=CC=CC=C4Br)S2
Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)\C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4Br)S2
InChI: InChI=1/C20H16BrN3O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)24-
20(29-16)22-18(23-24)12-6-4-5-7-13(12)21/h4-10H,1-3H3/b16-10-


Compound Info:CID: 1973719  Create Date: 2005-07-13
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 240 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9882458 - External ID: 1973719

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 28381902 - External ID: STOCK4S-16704
   ChemSpider ( 1 )
SID: 33524691 - External ID: 1503331

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1973719Molecular Weight474.32774 [g/mol]Molecular FormulaC20H16BrN3O4SXLogP4H-Bond Donor0H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
STOCK4S-16704,,,   :Molecular Weight474.32774 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight474.32774 [g/mol]
Molecular FormulaC20H16BrN3O4S
XLogP4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass473.004489
MonoIsotopic Mass473.004489
Topological Polar Surface Area75.5
Heavy Atom Count29
Formal Charge0
Complexity625
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: (5Z)-2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,
3]thiazolo[2,3-e][1,2,4]triazol-6-one
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=C2C(=O)N3C(=NC(=N3)C4=CC=CC=C4Br)S2
Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)\C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4Br)S2
InChI: InChI=1/C20H16BrN3O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)24-
20(29-16)22-18(23-24)12-6-4-5-7-13(12)21/h4-10H,1-3H3/b16-10-

 
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