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CID 5446125

PubChem CID
5446125
Structure
CID 5446125_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
387.4 g/mol
Dates
  • Create:
    2005-07-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5446125.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,5-dimethoxyphenyl)-2-[[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-3H-1,3,4-oxadiazol-5-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C18H17N3O5S/c1-24-11-7-8-15(25-2)13(9-11)19-16(23)10-27-18-21-20-17(26-18)12-5-3-4-6-14(12)22/h3-9,20H,10H2,1-2H3,(H,19,23)/b17-12+

2.1.3 InChIKey

VPHWSUZFMACJDF-SFQUDFHCSA-N

2.1.4 SMILES

COC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN/C(=C\3/C=CC=CC3=O)/O2

2.2 Molecular Formula

C18H17N3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
387.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
387.08889182 g/mol
Property Name
Monoisotopic Mass
Property Value
387.08889182 g/mol
Property Name
Topological Polar Surface Area
Property Value
124 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
716
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
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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