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CID 51860805

PubChem CID
51860805
Structure
CID 51860805_small.png
Molecular Formula
Status
Non-live
Molecular Weight
385.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51860805.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H22N2O5S2/c19-14(3-4-15(20)21)17-16-18(11-6-9-1-2-10(11)5-9)12-7-25(22,23)8-13(12)24-16/h9-13H,1-8H2,(H,20,21)/p-1/t9-,10+,11+,12-,13+/m1/s1

2.1.3 InChIKey

NDPFBDDYAOCBGQ-SJHCENCUSA-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)CCC(=O)[O-]

2.2 Molecular Formula

C16H21N2O5S2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
385.5 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
385.08918912 g/mol
Property Name
Monoisotopic Mass
Property Value
385.08918912 g/mol
Property Name
Topological Polar Surface Area
Property Value
141 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
724
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