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CID 45364344

PubChem CID
45364344
Structure
CID 45364344_small.png
Molecular Formula
Status
Non-live
Molecular Weight
475.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45364344.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

2.1.2 InChI

InChI=1S/C21H25N5O4S2/c1-11-8-7-9-15(12(11)2)30-14(4)18-24-25-21(26(18)5)31-10-16(27)23-20-22-13(3)17(32-20)19(28)29-6/h7-9,14H,10H2,1-6H3,(H,22,23,27)

2.1.3 InChIKey

LJSGDXMPCXYSLW-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C(=CC=C1)OC(C)C2=NN=C(N2C)SCC(=O)NC3=NC(=C(S3)C(=O)OC)C)C

2.2 Molecular Formula

C21H25N5O4S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
475.6 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
475.13479664 g/mol
Property Name
Monoisotopic Mass
Property Value
475.13479664 g/mol
Property Name
Topological Polar Surface Area
Property Value
162 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
660
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
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