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CID 27424586

PubChem CID
27424586
Structure
CID 27424586_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
454.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27424586.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-[(E)-[2-(3-acetylanilino)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

2.1.2 InChI

InChI=1S/C23H22N2O6S/c1-3-30-19-11-15(7-8-18(19)31-10-9-21(27)28)12-20-22(29)25-23(32-20)24-17-6-4-5-16(13-17)14(2)26/h4-8,11-13H,3,9-10H2,1-2H3,(H,27,28)(H,24,25,29)/b20-12+

2.1.3 InChIKey

HWCMZXDRAWQWMG-UDWIEESQSA-N

2.1.4 SMILES

CCOC1=C(C=CC(=C1)/C=C/2\C(=O)N=C(S2)NC3=CC=CC(=C3)C(=O)C)OCCC(=O)O

2.2 Molecular Formula

C23H22N2O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.5 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
454.11985760 g/mol
Property Name
Monoisotopic Mass
Property Value
454.11985760 g/mol
Property Name
Topological Polar Surface Area
Property Value
140 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
768
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