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4,7-DI(Para-ethoxyphenyl)-6-(para-methylphenyl)-1,2,5-thiadiazolo(3,4-C)pyridine

PubChem CID
101662281
Structure
4,7-DI(Para-ethoxyphenyl)-6-(para-methylphenyl)-1,2,5-thiadiazolo(3,4-C)pyridine_small.png
4,7-DI(Para-ethoxyphenyl)-6-(para-methylphenyl)-1,2,5-thiadiazolo(3,4-C)pyridine_3D_Structure.png
Molecular Formula
Synonyms
  • Q63392363
  • 4,7-DI(PARA-ETHOXYPHENYL)-6-(PARA-METHYLPHENYL)-1,2,5-THIADIAZOLO(3,4-C)PYRIDINE
Molecular Weight
467.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2015-12-18
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4,7-DI(Para-ethoxyphenyl)-6-(para-methylphenyl)-1,2,5-thiadiazolo(3,4-C)pyridine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,7-bis(4-ethoxyphenyl)-6-(4-methylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C28H25N3O2S/c1-4-32-22-14-10-19(11-15-22)24-25(20-8-6-18(3)7-9-20)29-26(28-27(24)30-34-31-28)21-12-16-23(17-13-21)33-5-2/h6-17H,4-5H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

CMNCQXJDIRCBMP-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCOC1=CC=C(C=C1)C2=C(N=C(C3=NSN=C23)C4=CC=C(C=C4)OCC)C5=CC=C(C=C5)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C28H25N3O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
467.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
467.16674822 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
467.16674822 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
85.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
615
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-01-SG-2
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

467 99.99

468 33.04

438 17.70

466 13.89

469 10.16

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 2
Source of Spectrum
SRH-2022-11536-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 Other MS

Authors
INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
Instrument
JEOL JMS-01-SG-2
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 75 eV
Top 5 Peaks

467 999

468 330

438 177

466 139

469 102

Thumbnail
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License
CC BY-NC-SA

6 Information Sources

CONTENTS