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CID 45016887

PubChem CID
45016887
Structure
CID 45016887_small.png
Molecular Formula
Status
Non-live
Molecular Weight
505.1 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45016887.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)propanamide

2.1.2 InChI

InChI=1S/C22H25ClN6O2S2/c1-5-17-13(2)32-21(25-17)26-20(31)14(3)33-22-28-27-18(29(22)4)12-24-19(30)11-10-15-8-6-7-9-16(15)23/h6-11,14H,5,12H2,1-4H3,(H,24,30)(H,25,26,31)/b11-10+

2.1.3 InChIKey

NGQSUUKFPPDRTF-ZHACJKMWSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2C)CNC(=O)/C=C/C3=CC=CC=C3Cl)C

2.2 Molecular Formula

C22H25ClN6O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
505.1 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
9
Property Name
Exact Mass
Property Value
504.1168941 g/mol
Property Name
Monoisotopic Mass
Property Value
504.1168941 g/mol
Property Name
Topological Polar Surface Area
Property Value
155 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
702
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
1
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