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CID 44900086

PubChem CID
44900086
Structure
CID 44900086_small.png
Molecular Formula
Status
Non-live
Molecular Weight
423.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44900086.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[5-oxo-1-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]piperazin-2-yl]acetate

2.1.2 InChI

InChI=1S/C18H21N3O7S/c1-2-28-17(24)9-12-10-19-15(22)11-20(12)16(23)7-8-21-18(25)13-5-3-4-6-14(13)29(21,26)27/h3-6,12H,2,7-11H2,1H3,(H,19,22)

2.1.3 InChIKey

QRLRBOAXBVTOAE-UHFFFAOYSA-N

2.1.4 SMILES

CCOC(=O)CC1CNC(=O)CN1C(=O)CCN2C(=O)C3=CC=CC=C3S2(=O)=O

2.2 Molecular Formula

C18H21N3O7S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
423.4 g/mol
Property Name
XLogP3-AA
Property Value
-0.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
423.11002119 g/mol
Property Name
Monoisotopic Mass
Property Value
423.11002119 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
792
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