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CID 40980617

PubChem CID
40980617
Structure
CID 40980617_small.png
Molecular Formula
Status
Non-live
Molecular Weight
235.28 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40980617.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

2.1.2 InChI

InChI=1S/C11H12N2O2S/c1-6-2-3-8-9(4-6)16-11-12-7(10(14)15)5-13(8)11/h5-6H,2-4H2,1H3,(H,14,15)/p-1/t6-/m1/s1

2.1.3 InChIKey

UTWDKOITFNGDEO-ZCFIWIBFSA-M

2.1.4 SMILES

C[C@@H]1CCC2=C(C1)SC3=NC(=CN23)C(=O)[O-]

2.2 Molecular Formula

C11H11N2O2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
235.28 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
235.05412377 g/mol
Property Name
Monoisotopic Mass
Property Value
235.05412377 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.7 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
307
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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