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CID 51860815

PubChem CID
51860815
Structure
CID 51860815_small.png
Molecular Formula
Status
Non-live
Molecular Weight
401.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51860815.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[[(3aR,6aR)-3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetate

2.1.2 InChI

InChI=1S/C16H22N2O6S2/c19-14(5-24-6-15(20)21)17-16-18(11-4-9-1-2-10(11)3-9)12-7-26(22,23)8-13(12)25-16/h9-13H,1-8H2,(H,20,21)/p-1/t9-,10+,11-,12+,13-/m0/s1

2.1.3 InChIKey

IBWQGSSUDUVFIO-OFTGVCEQSA-M

2.1.4 SMILES

C1C[C@@H]2C[C@H]1C[C@@H]2N3[C@@H]4CS(=O)(=O)C[C@@H]4SC3=NC(=O)COCC(=O)[O-]

2.2 Molecular Formula

C16H21N2O6S2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
401.5 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
401.08410374 g/mol
Property Name
Monoisotopic Mass
Property Value
401.08410374 g/mol
Property Name
Topological Polar Surface Area
Property Value
150 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
741
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
5
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