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Oprea1_087416,,, :Molecular Weight543.5903 [g/mol]Molecular FormulaC

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摘 要:Oprea1_087416,,, :Molecular Weight543.5903 [g/mol]Molecular FormulaC29H25N3O6SXLogP4.9H-Bond Donor0H-Bond Acceptor7Rotatable Bond Count6Exact Mass543.146406MonoIsotopic Mass543.146406Topological Polar Surface Area115Heavy Atom Count39Formal Charge0
[Synonyms]
Oprea1_087416


Properties Computed from Structure:Molecular Weight543.5903 [g/mol]Molecular FormulaC29H25N3O6SXLogP4.9H-Bond Donor0H-Bond Acceptor7Rotatable Bond Count6Exact Mass543.146406MonoIsotopic Mass543.146406Topological Polar Surface Area115Heavy Atom Count39Formal Charge0Complexity1090Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count1Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count1Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: ethyl
2-[[5-(3,
4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-
phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)C(=CC4=CC=C(O4)C5=CC(=C(C(=C5)[N+]
(=O)[O-])C)C)S2)C
InChI: InChI=1/C29H25N3O6S/c1-5-37-28(34)25-18(4)30-29-31(26(25)19-9-7-6-8-10-
19)27(33)24(39-29)15-21-11-12-23(38-21)20-13-16(2)17(3)22(14-20)32(35)
36/h6-15,26H,5H2,1-4H3


Compound Info:CID: 2871172  Create Date: 2005-07-29
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 475 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   ChemBank ( 1 )
SID: 47975235 - External ID: Oprea1_087416

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 40837448 - External ID: 2146063

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5244670 - External ID: 4321481

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2871172Molecular Weight543.5903 [g/mol]Molecular FormulaC29H25N3O6SXLogP4.9H-Bond Donor0H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
Oprea1_087416,,,   :Molecular Weight543.5903 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight543.5903 [g/mol]
Molecular FormulaC29H25N3O6S
XLogP4.9
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass543.146406
MonoIsotopic Mass543.146406
Topological Polar Surface Area115
Heavy Atom Count39
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
2-[[5-(3,
4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-
phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)C(=CC4=CC=C(O4)C5=CC(=C(C(=C5)[N+]
(=O)[O-])C)C)S2)C
InChI: InChI=1/C29H25N3O6S/c1-5-37-28(34)25-18(4)30-29-31(26(25)19-9-7-6-8-10-
19)27(33)24(39-29)15-21-11-12-23(38-21)20-13-16(2)17(3)22(14-20)32(35)
36/h6-15,26H,5H2,1-4H3

 
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