4,7-Di(4-pyridyl)-2,1,3-benzothiadiazole
PubChem CID
85971075
Structure
Molecular Formula
Synonyms
- SCHEMBL14972675
- 4,7-di(4-pyridyl)-2,1,3-benzothiadiazole
- 4,7-Di(pyridin-4-yl)benzo[c][1,2,5]thiadiazole
- 692259-93-1
Molecular Weight
290.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2014-11-03
- Modify:2024-12-07
Chemical Structure Depiction
CCDC Number
Associated Article
Crystal Structure Data
4,7-dipyridin-4-yl-2,1,3-benzothiadiazole
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C16H10N4S/c1-2-14(12-5-9-18-10-6-12)16-15(19-21-20-16)13(1)11-3-7-17-8-4-11/h1-10H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BCELLIKASCUFAD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CN=CC=C1C2=CC=C(C3=NSN=C23)C4=CC=NC=C4
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C16H10N4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
290.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.9
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
290.06261751 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
290.06261751 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
79.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
309
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)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BCELLIKASCUFAD-UHFFFAOYSA-N
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- The Cambridge Structural Database
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- PubChem
- PATENTSCOPE (WIPO)SID 396608755https://pubchem.ncbi.nlm.nih.gov/substance/396608755
CONTENTS