An official website of the United States government

CID 51511687

PubChem CID
51511687
Structure
CID 51511687_small.png
Molecular Formula
Status
Non-live
Molecular Weight
355.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51511687.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(Z)-(2-anilino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,6-dimethoxyphenolate

2.1.2 InChI

InChI=1S/C18H16N2O4S/c1-23-13-8-11(9-14(24-2)16(13)21)10-15-17(22)20-18(25-15)19-12-6-4-3-5-7-12/h3-10,21H,1-2H3,(H,19,20,22)/p-1/b15-10-

2.1.3 InChIKey

OHXJLSGEBDJJDV-GDNBJRDFSA-M

2.1.4 SMILES

COC1=CC(=CC(=C1[O-])OC)/C=C\2/C(=O)N=C(S2)NC3=CC=CC=C3

2.2 Molecular Formula

C18H15N2O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
355.4 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
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
355.07525314 g/mol
Property Name
Monoisotopic Mass
Property Value
355.07525314 g/mol
Property Name
Topological Polar Surface Area
Property Value
108 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
531
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