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CID 47443454

PubChem CID
47443454
Structure
CID 47443454_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47443454.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide

2.1.2 InChI

InChI=1S/C10H14N2O3S2/c1-7-11-8(5-16-7)9(13)12-10(2)3-4-17(14,15)6-10/h5H,3-4,6H2,1-2H3,(H,12,13)

2.1.3 InChIKey

ADAMHLDMDQPHQC-UHFFFAOYSA-N

2.1.4 SMILES

CC1=NC(=CS1)C(=O)NC2(CCS(=O)(=O)C2)C

2.2 Molecular Formula

C10H14N2O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.4 g/mol
Property Name
XLogP3-AA
Property Value
0.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
274.04458466 g/mol
Property Name
Monoisotopic Mass
Property Value
274.04458466 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
418
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