An official website of the United States government

CID 40562338

PubChem CID
40562338
Structure
CID 40562338_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
296.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40562338.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5Z)-5-benzylidene-2-(3-hydroxyanilino)-1,3-thiazol-4-one

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)/b14-9-

2.1.3 InChIKey

BWYIRHFSXBMJLR-ZROIWOOFSA-N

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

C16H12N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.3 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
296.06194880 g/mol
Property Name
Monoisotopic Mass
Property Value
296.06194880 g/mol
Property Name
Topological Polar Surface Area
Property Value
87 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
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