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ZINC02703370,,, :Molecular Weight381.4051 [g/mol]Molecular FormulaC1

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摘 要:ZINC02703370,,, :Molecular Weight381.4051 [g/mol]Molecular FormulaC19H15N3O4SXLogP2.7H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count6Exact Mass381.078327MonoIsotopic Mass381.078327Topological Polar Surface Area79.4Heavy Atom Count27Formal Charge0
[Synonyms]
ZINC02703370


Properties Computed from Structure:Molecular Weight381.4051 [g/mol]Molecular FormulaC19H15N3O4SXLogP2.7H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count6Exact Mass381.078327MonoIsotopic Mass381.078327Topological Polar Surface Area79.4Heavy Atom Count27Formal Charge0Complexity602Isotope 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-furan-2-yl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,
3]thiazolo[2,3-e][1,2,4]triazol-6-one
Canonical SMILES: COC1=C(C=CC(=C1)C=C2C(=O)N3C(=NC(=N3)C4=CC=CO4)S2)OCC=C
Isomeric SMILES: COC1=C(C=CC(=C1)\C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CO4)S2)OCC=C
InChI: InChI=1/C19H15N3O4S/c1-3-8-25-13-7-6-12(10-15(13)24-2)11-16-18(23)22-19
(27-16)20-17(21-22)14-5-4-9-26-14/h3-7,9-11H,1,8H2,2H3/b16-11-


Compound Info:CID: 2143544  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 179 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 10135794 - External ID: 2143544

Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29406025 - External ID: 1605028
   ZINC ( 1 )
SID: 2547339 - External ID: ZINC02703370

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2547339 - External ID: ZINC02703370

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2143544Molecular Weight381.4051 [g/mol]Molecular FormulaC19H15N3O4SXLogP2.7H-Bond Donor0H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC02703370,,,   :Molecular Weight381.4051 [g/mol]Molecular FormulaC1

[ Properties Computed from Structure]
Molecular Weight381.4051 [g/mol]
Molecular FormulaC19H15N3O4S
XLogP2.7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass381.078327
MonoIsotopic Mass381.078327
Topological Polar Surface Area79.4
Heavy Atom Count27
Formal Charge0
Complexity602
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-furan-2-yl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,
3]thiazolo[2,3-e][1,2,4]triazol-6-one
Canonical SMILES: COC1=C(C=CC(=C1)C=C2C(=O)N3C(=NC(=N3)C4=CC=CO4)S2)OCC=C
Isomeric SMILES: COC1=C(C=CC(=C1)\C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CO4)S2)OCC=C
InChI: InChI=1/C19H15N3O4S/c1-3-8-25-13-7-6-12(10-15(13)24-2)11-16-18(23)22-19
(27-16)20-17(21-22)14-5-4-9-26-14/h3-7,9-11H,1,8H2,2H3/b16-11-

 
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