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CID 45019119

PubChem CID
45019119
Structure
CID 45019119_small.png
Molecular Formula
Status
Non-live
Molecular Weight
486.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45019119.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H22N6O4S2/c1-2-9-26-17(12-31-16-8-7-14-5-3-4-6-15(14)10-16)24-25-21(26)32-13-18(28)23-20-22-11-19(33-20)27(29)30/h2,7-8,10-11H,1,3-6,9,12-13H2,(H,22,23,28)

2.1.3 InChIKey

KONKRCFUAZOJTI-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C21H22N6O4S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
486.6 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
9
Property Name
Exact Mass
Property Value
486.11439555 g/mol
Property Name
Monoisotopic Mass
Property Value
486.11439555 g/mol
Property Name
Topological Polar Surface Area
Property Value
181 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
698
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