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CID 26250203

PubChem CID
26250203
Structure
CID 26250203_small.png
Molecular Formula
Status
Non-live
Molecular Weight
488.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26250203.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2.1.2 InChI

InChI=1S/C21H18BrN3O4S/c22-16-8-6-14(7-9-16)19-13-30-21(23-19)24(12-18-5-2-10-29-18)20(26)15-3-1-4-17(11-15)25(27)28/h1,3-4,6-9,11,13,18H,2,5,10,12H2/t18-/m0/s1

2.1.3 InChIKey

RBZOXBUVCLWBFV-SFHVURJKSA-N

2.1.4 SMILES

C1C[C@H](OC1)CN(C2=NC(=CS2)C3=CC=C(C=C3)Br)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]

2.2 Molecular Formula

C21H18BrN3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
488.4 g/mol
Property Name
XLogP3-AA
Property Value
4.9
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
5
Property Name
Exact Mass
Property Value
487.02014 g/mol
Property Name
Monoisotopic Mass
Property Value
487.02014 g/mol
Property Name
Topological Polar Surface Area
Property Value
116 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
614
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