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CID 4515768

PubChem CID
4515768
Structure
CID 4515768_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
397.4 g/mol
Dates
  • Create:
    2005-09-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4515768.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H19N3O4S/c1-12(24)21-14-5-7-15(8-6-14)22-20-23-19(25)18(28-20)11-13-4-9-16(26-2)17(10-13)27-3/h4-11H,1-3H3,(H,21,24)(H,22,23,25)

2.1.3 InChIKey

JOOLBNYSBJFLRV-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C20H19N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
397.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
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
6
Property Name
Exact Mass
Property Value
397.10962727 g/mol
Property Name
Monoisotopic Mass
Property Value
397.10962727 g/mol
Property Name
Topological Polar Surface Area
Property Value
114 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
643
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