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CID 53454284

PubChem CID
53454284
Structure
CID 53454284_small.png
Molecular Formula
Status
Non-live
Molecular Weight
384.4 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53454284.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

2.1.2 InChI

InChI=1S/C19H15NO6S/c1-26-15-8-12(4-7-14(15)21)9-16-17(22)20(19(25)27-16)10-11-2-5-13(6-3-11)18(23)24/h2-9,21H,10H2,1H3,(H,23,24)/p-1

2.1.3 InChIKey

QZDNSDYYDJVQFV-UHFFFAOYSA-M

2.1.4 SMILES

Isomeric SMILES
COC1=C(C=CC(=C1)C=C2C(=O)N(C(=O)S2)CC3=CC=C(C=C3)C(=O)[O-])O

2.2 Molecular Formula

C19H14NO6S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
384.4 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
384.05418334 g/mol
Property Name
Monoisotopic Mass
Property Value
384.05418334 g/mol
Property Name
Topological Polar Surface Area
Property Value
132A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
622
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS