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ZINC02256169,,, :Molecular Weight404.47996 [g/mol]Molecular FormulaC

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摘 要:ZINC02256169,,, :Molecular Weight404.47996 [g/mol]Molecular FormulaC20H24N2O5SXLogP2.6H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count7Exact Mass404.140593MonoIsotopic Mass404.140593Topological Polar Surface Area77.4Heavy Atom Count28Formal Charge
[Synonyms]
ZINC02256169


Properties Computed from Structure:Molecular Weight404.47996 [g/mol]Molecular FormulaC20H24N2O5SXLogP2.6H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count7Exact Mass404.140593MonoIsotopic Mass404.140593Topological Polar Surface Area77.4Heavy Atom Count28Formal Charge0Complexity651Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: ethyl
(3S)-1-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,
3-thiazol-2-yl]piperidine-3-carboxylate
Canonical SMILES: CCOC(=O)C1CCCN(C1)C2=NC(=O)C(=CC3=CC(=C(C=C3)OC)OC)S2
Isomeric SMILES: CCOC(=O)[C@H]1CCCN(C1)C2=NC(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/S2
InChI: InChI=1/C20H24N2O5S/c1-4-27-19(24)14-6-5-9-22(12-14)20-21-18(23)17(28-
20)11-13-7-8-15(25-2)16(10-13)26-3/h7-8,10-11,14H,4-6,9,12H2,
1-3H3/b17-11-/t14-/m0/s1


Compound Info:CID: 1883961  Create Date: 2005-07-13
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 66 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32748958 - External ID: 1454194
   ZINC ( 1 )
SID: 2282409 - External ID: ZINC02256169

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2282409 - External ID: ZINC02256169

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1883961Molecular Weight404.47996 [g/mol]Molecular FormulaC20H24N2O5SXLogP2.6H-Bond Donor0H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC02256169,,,   :Molecular Weight404.47996 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight404.47996 [g/mol]
Molecular FormulaC20H24N2O5S
XLogP2.6
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count7
Exact Mass404.140593
MonoIsotopic Mass404.140593
Topological Polar Surface Area77.4
Heavy Atom Count28
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(3S)-1-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,
3-thiazol-2-yl]piperidine-3-carboxylate
Canonical SMILES: CCOC(=O)C1CCCN(C1)C2=NC(=O)C(=CC3=CC(=C(C=C3)OC)OC)S2
Isomeric SMILES: CCOC(=O)[C@H]1CCCN(C1)C2=NC(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/S2
InChI: InChI=1/C20H24N2O5S/c1-4-27-19(24)14-6-5-9-22(12-14)20-21-18(23)17(28-
20)11-13-7-8-15(25-2)16(10-13)26-3/h7-8,10-11,14H,4-6,9,12H2,
1-3H3/b17-11-/t14-/m0/s1

 
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