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CID 45015361

PubChem CID
45015361
Structure
CID 45015361_small.png
Molecular Formula
Status
Non-live
Molecular Weight
513.0 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45015361.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-chlorophenyl)-2-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

2.1.2 InChI

InChI=1S/C23H21ClN6O2S2/c1-14-21(15-7-4-3-5-8-15)27-22(34-14)26-20(32)13-33-23-29-28-18(30(23)2)12-19(31)25-17-10-6-9-16(24)11-17/h3-11H,12-13H2,1-2H3,(H,25,31)(H,26,27,32)

2.1.3 InChIKey

PALCIAFHQFAKKX-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(N=C(S1)NC(=O)CSC2=NN=C(N2C)CC(=O)NC3=CC(=CC=C3)Cl)C4=CC=CC=C4

2.2 Molecular Formula

C23H21ClN6O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
513.0 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
8
Property Name
Exact Mass
Property Value
512.0855940 g/mol
Property Name
Monoisotopic Mass
Property Value
512.0855940 g/mol
Property Name
Topological Polar Surface Area
Property Value
155 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
700
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