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CID 47310004

PubChem CID
47310004
Structure
CID 47310004_small.png
Molecular Formula
Status
Non-live
Molecular Weight
294.35 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47310004.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methoxyacetamide

2.1.2 InChI

InChI=1S/C14H15FN2O2S/c1-9-12(7-10-3-5-11(15)6-4-10)20-14(16-9)17-13(18)8-19-2/h3-6H,7-8H2,1-2H3,(H,16,17,18)

2.1.3 InChIKey

CNTUUGYBBUHTLD-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(SC(=N1)NC(=O)COC)CC2=CC=C(C=C2)F

2.2 Molecular Formula

C14H15FN2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
294.35 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
5
Property Name
Exact Mass
Property Value
294.08382706 g/mol
Property Name
Monoisotopic Mass
Property Value
294.08382706 g/mol
Property Name
Topological Polar Surface Area
Property Value
79.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
324
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