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CID 52324002

PubChem CID
52324002
Structure
CID 52324002_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
264.69 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52324002.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(E)-2-(4-chlorophenyl)-2-oxidoethenyl]-2-sulfanylideneimidazol-4-olate

2.1.2 InChI

InChI=1S/C11H7ClN2O2S/c12-7-3-1-6(2-4-7)9(15)5-8-10(16)14-11(17)13-8/h1-5,15H,(H,14,16,17)/p-2/b9-5+

2.1.3 InChIKey

QMXJBQMZLFLZRG-WEVVVXLNSA-L

2.1.4 SMILES

C1=CC(=CC=C1/C(=C\C2=NC(=S)N=C2[O-])/[O-])Cl

2.2 Molecular Formula

C11H5ClN2O2S-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
264.69 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
263.9760263 g/mol
Property Name
Monoisotopic Mass
Property Value
263.9760263 g/mol
Property Name
Topological Polar Surface Area
Property Value
103 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
423
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