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CID 45367382

PubChem CID
45367382
Structure
CID 45367382_small.png
Molecular Formula
Status
Non-live
Molecular Weight
492.1 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45367382.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C22H26ClN5O2S2/c1-6-9-28-18(11-30-16-10-14(2)7-8-15(16)23)26-27-21(28)32-13-19(29)25-20-24-17(12-31-20)22(3,4)5/h6-8,10,12H,1,9,11,13H2,2-5H3,(H,24,25,29)

2.1.3 InChIKey

KUDJDGKKWADQFW-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)Cl)OCC2=NN=C(N2CC=C)SCC(=O)NC3=NC(=CS3)C(C)(C)C

2.2 Molecular Formula

C22H26ClN5O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
492.1 g/mol
Property Name
XLogP3-AA
Property Value
5.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
491.1216451 g/mol
Property Name
Monoisotopic Mass
Property Value
491.1216451 g/mol
Property Name
Topological Polar Surface Area
Property Value
135 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
638
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