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CID 24251787

PubChem CID
24251787
Structure
CID 24251787_small.png
Molecular Formula
Status
Non-live
Molecular Weight
288.33 g/mol
Dates
  • Create:
    2008-02-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 24251787.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]ethanamine

2.1.2 InChI

InChI=1S/C13H12N4O2S/c1-8(14)11-6-16-12(7-20-13(16)15-11)9-2-4-10(5-3-9)17(18)19/h2-8H,14H2,1H3

2.1.3 InChIKey

WSKRKUJPHXRSCE-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1=CN2C(=CSC2=N1)C3=CC=C(C=C3)[N+](=O)[O-])N

2.2 Molecular Formula

C13H12N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
288.33 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
288.06809681 g/mol
Property Name
Monoisotopic Mass
Property Value
288.06809681 g/mol
Property Name
Topological Polar Surface Area
Property Value
117 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
370
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