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CID 22361780

PubChem CID
22361780
Structure
CID 22361780_small.png
Molecular Formula
Status
Non-live
Molecular Weight
204.23 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22361780.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-phenyl-1,3-thiazole-5-carboxylate

2.1.2 InChI

InChI=1S/C10H7NO2S/c12-10(13)8-6-11-9(14-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)/p-1

2.1.3 InChIKey

LCALUFNLWHYTKX-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC=C(C=C1)C2=NC=C(S2)C(=O)[O-]

2.2 Molecular Formula

C10H6NO2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
204.23 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
204.01192461 g/mol
Property Name
Monoisotopic Mass
Property Value
204.01192461 g/mol
Property Name
Topological Polar Surface Area
Property Value
81.3 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
211
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