An official website of the United States government

CID 4515848

PubChem CID
4515848
Structure
CID 4515848_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
508.0 g/mol
Dates
  • Create:
    2005-09-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4515848.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]phenyl]acetamide

2.1.2 InChI

InChI=1S/C26H22ClN3O4S/c1-16(31)28-19-8-10-20(11-9-19)29-26-30-25(32)24(35-26)14-17-7-12-22(23(13-17)33-2)34-15-18-5-3-4-6-21(18)27/h3-14H,15H2,1-2H3,(H,28,31)(H,29,30,32)

2.1.3 InChIKey

KFXKDGBXOFGVNW-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)NC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C=C3)OCC4=CC=CC=C4Cl)OC)S2

2.2 Molecular Formula

C26H22ClN3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
508.0 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
507.1019551 g/mol
Property Name
Monoisotopic Mass
Property Value
507.1019551 g/mol
Property Name
Topological Polar Surface Area
Property Value
114 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
814
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS