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CID 39923757

PubChem CID
39923757
Structure
CID 39923757_small.png
Molecular Formula
Status
Non-live
Molecular Weight
412.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39923757.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

2.1.2 InChI

InChI=1S/C21H19NO4S2/c1-14-6-8-15(9-7-14)13-26-17-5-3-2-4-16(17)12-18-20(25)22(21(27)28-18)11-10-19(23)24/h2-9,12H,10-11,13H2,1H3,(H,23,24)/p-1/b18-12+

2.1.3 InChIKey

WSADNYYSESYYNB-LDADJPATSA-M

2.1.4 SMILES

CC1=CC=C(C=C1)COC2=CC=CC=C2/C=C/3\C(=O)N(C(=S)S3)CCC(=O)[O-]

2.2 Molecular Formula

C21H18NO4S2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
412.5 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
412.06772540 g/mol
Property Name
Monoisotopic Mass
Property Value
412.06772540 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
622
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