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CID 36320449

PubChem CID
36320449
Structure
CID 36320449_small.png
Molecular Formula
Status
Non-live
Molecular Weight
467.9 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 36320449.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)benzamide

2.1.2 InChI

InChI=1S/C19H18ClN3O5S2/c1-21-30(25,26)12-5-6-14(20)13(9-12)18(24)23-19-22-15(10-29-19)11-4-7-16(27-2)17(8-11)28-3/h4-10,21H,1-3H3,(H,22,23,24)

2.1.3 InChIKey

SRJVYAOYBRANFR-UHFFFAOYSA-N

2.1.4 SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)OC)OC

2.2 Molecular Formula

C19H18ClN3O5S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
467.9 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
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
467.0376407 g/mol
Property Name
Monoisotopic Mass
Property Value
467.0376407 g/mol
Property Name
Topological Polar Surface Area
Property Value
143A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
692
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS