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CID 45010047

PubChem CID
45010047
Structure
CID 45010047_small.png
Molecular Formula
Status
Non-live
Molecular Weight
499.7 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45010047.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-[4-ethyl-5-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-3-methylbenzamide

2.1.2 InChI

InChI=1S/C24H29N5O3S2/c1-5-29-21(20(14-30)26-23(32)17-9-6-8-15(2)12-17)27-28-24(29)34-16(3)22(31)25-18-10-7-11-19(13-18)33-4/h6-13,16,20,30H,5,14H2,1-4H3,(H,25,31)(H,26,32)

2.1.3 InChIKey

RUDOXKJZOLJATR-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SC(C)C(=O)NC2=CC(=CC=C2)SC)C(CO)NC(=O)C3=CC=CC(=C3)C

2.2 Molecular Formula

C24H29N5O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
499.7 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
499.17118215 g/mol
Property Name
Monoisotopic Mass
Property Value
499.17118215 g/mol
Property Name
Topological Polar Surface Area
Property Value
160 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
673
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
2
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