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CID 44172797

PubChem CID
44172797
Structure
CID 44172797_small.png
Molecular Formula
Status
Non-live
Molecular Weight
429.5 g/mol
Dates
  • Create:
    2009-08-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44172797.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C24H18N2O4S/c1-29-20-14-16(12-13-19(20)30-23(28)17-8-4-2-5-9-17)15-21-22(27)26-24(31-21)25-18-10-6-3-7-11-18/h2-15H,1H3,(H,25,26,27)/p-1/b21-15+

2.1.3 InChIKey

JIFSMMBYEDZMGY-RCCKNPSSSA-M

2.1.4 SMILES

COC1=C(C=CC(=C1)/C=C/2\C(=NC(=NC3=CC=CC=C3)S2)[O-])OC(=O)C4=CC=CC=C4

2.2 Molecular Formula

C24H17N2O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
429.5 g/mol
Property Name
XLogP3-AA
Property Value
6.4
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
6
Property Name
Exact Mass
Property Value
429.09090320 g/mol
Property Name
Monoisotopic Mass
Property Value
429.09090320 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
723
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