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CID 6794109

PubChem CID
6794109
Structure
CID 6794109_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
358.5 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6794109.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,3-benzothiazol-2-yl)-4-[1-(3-ethoxypropylamino)ethylidene]-5-methylpyrazol-3-one

2.1.2 InChI

InChI=1S/C18H22N4O2S/c1-4-24-11-7-10-19-12(2)16-13(3)21-22(17(16)23)18-20-14-8-5-6-9-15(14)25-18/h5-6,8-9,19H,4,7,10-11H2,1-3H3

2.1.3 InChIKey

JOLAIUABZUVAPE-UHFFFAOYSA-N

2.1.4 SMILES

CCOCCCNC(=C1C(=NN(C1=O)C2=NC3=CC=CC=C3S2)C)C

2.2 Molecular Formula

C18H22N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
358.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
358.14634713 g/mol
Property Name
Monoisotopic Mass
Property Value
358.14634713 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.1 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
563
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