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CID 5759883

PubChem CID
5759883
Structure
CID 5759883_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
444.5 g/mol
Dates
  • Create:
    2005-08-09

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5759883.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-ethoxyphenyl] benzoate

2.1.2 InChI

InChI=1S/C25H20N2O4S/c1-2-30-21-15-17(13-14-20(21)31-24(29)18-9-5-3-6-10-18)16-22-23(28)27-25(32-22)26-19-11-7-4-8-12-19/h3-16H,2H2,1H3,(H,26,27,28)/b22-16-

2.1.3 InChIKey

RYESILVHBIXAHY-JWGURIENSA-N

2.1.4 SMILES

CCOC1=C(C=CC(=C1)/C=C\2/C(=O)N=C(S2)NC3=CC=CC=C3)OC(=O)C4=CC=CC=C4

2.2 Molecular Formula

C25H20N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.5 g/mol
Property Name
XLogP3-AA
Property Value
5.6
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
8
Property Name
Exact Mass
Property Value
444.11437830 g/mol
Property Name
Monoisotopic Mass
Property Value
444.11437830 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
725
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