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CID 6501671

PubChem CID
6501671
Structure
CID 6501671_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
426.6 g/mol
Dates
  • Create:
    2006-04-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6501671.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4Z)-2-(1,3-benzothiazol-2-yl)-5-methyl-4-[1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]ethylidene]pyrazol-3-one

2.1.2 InChI

InChI=1S/C20H22N6OS2/c1-12-16(23-11-22-12)10-28-9-8-21-13(2)18-14(3)25-26(19(18)27)20-24-15-6-4-5-7-17(15)29-20/h4-7,11,21H,8-10H2,1-3H3,(H,22,23)/b18-13-

2.1.3 InChIKey

YCPSMUJBHAMYGV-AQTBWJFISA-N

2.1.4 SMILES

CC1=C(N=CN1)CSCCN/C(=C\2/C(=NN(C2=O)C3=NC4=CC=CC=C4S3)C)/C

2.2 Molecular Formula

C20H22N6OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
426.6 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
426.12965169 g/mol
Property Name
Monoisotopic Mass
Property Value
426.12965169 g/mol
Property Name
Topological Polar Surface Area
Property Value
140 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
684
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