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CID 51542898

PubChem CID
51542898
Structure
CID 51542898_small.png
Molecular Formula
Status
Non-live
Molecular Weight
498.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51542898.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2.1.2 InChI

InChI=1S/C26H22N6OS2/c1-17-9-6-7-13-22(17)32-23(20-12-8-14-27-15-20)30-31-26(32)35-18(2)24(33)29-25-28-21(16-34-25)19-10-4-3-5-11-19/h3-16,18H,1-2H3,(H,28,29,33)/t18-/m0/s1

2.1.3 InChIKey

CBLCQBIRDOXDBW-SFHVURJKSA-N

2.1.4 SMILES

CC1=CC=CC=C1N2C(=NN=C2S[C@@H](C)C(=O)NC3=NC(=CS3)C4=CC=CC=C4)C5=CN=CC=C5

2.2 Molecular Formula

C26H22N6OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
498.6 g/mol
Property Name
XLogP3-AA
Property Value
5.2
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
7
Property Name
Exact Mass
Property Value
498.12965169 g/mol
Property Name
Monoisotopic Mass
Property Value
498.12965169 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
695
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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