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CID 40562337

PubChem CID
40562337
Structure
CID 40562337_small.png
Molecular Formula
Status
Non-live
Molecular Weight
295.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40562337.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]amino]phenolate

2.1.2 InChI

InChI=1S/C16H12N2O2S/c19-13-8-4-7-12(10-13)17-16-18-15(20)14(21-16)9-11-5-2-1-3-6-11/h1-10,19H,(H,17,18,20)/p-1/b14-9-

2.1.3 InChIKey

BWYIRHFSXBMJLR-ZROIWOOFSA-M

2.1.4 SMILES

C1=CC=C(C=C1)/C=C\2/C(=O)N=C(S2)NC3=CC(=CC=C3)[O-]

2.2 Molecular Formula

C16H11N2O2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
295.3 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
295.05412377 g/mol
Property Name
Monoisotopic Mass
Property Value
295.05412377 g/mol
Property Name
Topological Polar Surface Area
Property Value
89.8 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
455
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