4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole

C12H6N4S2 — CID 66619385

IUPAC4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole
SMILESc1cc(-c2cccc3nsnc23)c2nsnc2c1
InChIInChI=1S/C12H6N4S2/c1-3-7(11-9(5-1)13-17-15-11)8-4-2-6-10-12(8)16-18-14-10/h1-6H
InChIKeyFQEDIRZORPHCBS-UHFFFAOYSA-N
MW270.34 g/mol
LogP3.36
Rot. Bonds1

About 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole

4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole (PubChem CID 66619385) has the molecular formula C12H6N4S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole
PubChem CID66619385
Molecular FormulaC12H6N4S2
Molecular Weight270.34 g/mol
Exact Mass270.00
IUPAC Name4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole
SMILESc1cc(-c2cccc3nsnc23)c2nsnc2c1
InChIInChI=1S/C12H6N4S2/c1-3-7(11-9(5-1)13-17-15-11)8-4-2-6-10-12(8)16-18-14-10/h1-6H
InChIKeyFQEDIRZORPHCBS-UHFFFAOYSA-N
XLogP3.36
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole (CID 66619385) is 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole is c1cc(-c2cccc3nsnc23)c2nsnc2c1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole?
The InChIKey is FQEDIRZORPHCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4S2/c1-3-7(11-9(5-1)13-17-15-11)8-4-2-6-10-12(8)16-18-14-10/h1-6H.
What are the key properties of 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole?
4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole has a molecular weight of 270.34 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 66619385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).