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CID 33632590

PubChem CID
33632590
Structure
CID 33632590_small.png
Molecular Formula
Status
Non-live
Molecular Weight
414.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 33632590.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-methoxy-4-nitrophenyl)-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C19H18N4O5S/c1-12-3-5-13(6-4-12)18-21-22-19(28-18)29-10-9-17(24)20-15-8-7-14(23(25)26)11-16(15)27-2/h3-8,11H,9-10H2,1-2H3,(H,20,24)

2.1.3 InChIKey

AGICSSLSQTYOBO-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C2=NN=C(O2)SCCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])OC

2.2 Molecular Formula

C19H18N4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
414.4 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
414.09979086 g/mol
Property Name
Monoisotopic Mass
Property Value
414.09979086 g/mol
Property Name
Topological Polar Surface Area
Property Value
148 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
555
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
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