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CID 39379270

PubChem CID
39379270
Structure
CID 39379270_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39379270.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-5-yl]acetate

2.1.2 InChI

InChI=1S/C13H13NO4S/c1-17-8-3-4-10(18-2)9(5-8)13-11(6-12(15)16)19-7-14-13/h3-5,7H,6H2,1-2H3,(H,15,16)/p-1

2.1.3 InChIKey

HOPGKWGXGRPDIE-UHFFFAOYSA-M

2.1.4 SMILES

COC1=CC(=C(C=C1)OC)C2=C(SC=N2)CC(=O)[O-]

2.2 Molecular Formula

C13H12NO4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.31 g/mol
Property Name
XLogP3-AA
Property Value
2.7
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
4
Property Name
Exact Mass
Property Value
278.04870404 g/mol
Property Name
Monoisotopic Mass
Property Value
278.04870404 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.7 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
310
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS