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CID 44171290

PubChem CID
44171290
Structure
CID 44171290_small.png
Molecular Formula
Status
Non-live
Molecular Weight
417.4 g/mol
Dates
  • Create:
    2009-08-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44171290.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-5-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]-2-phenylimino-1,3-thiazol-4-olate

2.1.2 InChI

InChI=1S/C23H15FN2O3S/c24-17-10-8-16(9-11-17)22(28)29-19-12-6-15(7-13-19)14-20-21(27)26-23(30-20)25-18-4-2-1-3-5-18/h1-14H,(H,25,26,27)/p-1/b20-14+

2.1.3 InChIKey

LOEYICRUMUFTFA-XSFVSMFZSA-M

2.1.4 SMILES

C1=CC=C(C=C1)N=C2N=C(/C(=C\C3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)F)/S2)[O-]

2.2 Molecular Formula

C23H14FN2O3S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
417.4 g/mol
Property Name
XLogP3-AA
Property Value
6.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
417.07091665 g/mol
Property Name
Monoisotopic Mass
Property Value
417.07091665 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.4 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
701
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS