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CID 45013168

PubChem CID
45013168
Structure
CID 45013168_small.png
Molecular Formula
Status
Non-live
Molecular Weight
474.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45013168.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide

2.1.2 InChI

InChI=1S/C20H22N6O4S2/c1-2-25-16(11-30-15-8-7-13-5-3-4-6-14(13)9-15)23-24-20(25)31-12-17(27)22-19-21-10-18(32-19)26(28)29/h7-10H,2-6,11-12H2,1H3,(H,21,22,27)

2.1.3 InChIKey

GCTODFCITZEUEX-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)NC2=NC=C(S2)[N+](=O)[O-])COC3=CC4=C(CCCC4)C=C3

2.2 Molecular Formula

C20H22N6O4S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
474.6 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
474.11439555 g/mol
Property Name
Monoisotopic Mass
Property Value
474.11439555 g/mol
Property Name
Topological Polar Surface Area
Property Value
181 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
656
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