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CID 42579995

PubChem CID
42579995
Structure
CID 42579995_small.png
Molecular Formula
Status
Non-live
Molecular Weight
232.28 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42579995.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboxylate

2.1.2 InChI

InChI=1S/C12H11NO2S/c1-7-3-4-9(8(2)5-7)10-6-16-11(13-10)12(14)15/h3-6H,1-2H3,(H,14,15)/p-1

2.1.3 InChIKey

FGFJSTVUSPUMRV-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC(=C(C=C1)C2=CSC(=N2)C(=O)[O-])C

2.2 Molecular Formula

C12H10NO2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
232.28 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
232.04322474 g/mol
Property Name
Monoisotopic Mass
Property Value
232.04322474 g/mol
Property Name
Topological Polar Surface Area
Property Value
81.3 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
266
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