4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole

C22H16N2S — CID 59024552

IUPAC4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole
SMILESC=Cc1ccc(-c2ccc(-c3ccc(C=C)cc3)c3nsnc23)cc1
InChIInChI=1S/C22H16N2S/c1-3-15-5-9-17(10-6-15)19-13-14-20(22-21(19)23-25-24-22)18-11-7-16(4-2)8-12-18/h3-14H,1-2H2
InChIKeyWOEABKWWZXLXRD-UHFFFAOYSA-N
MW340.45 g/mol
LogP6.31
Rot. Bonds4

About 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole

4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole (PubChem CID 59024552) has the molecular formula C22H16N2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole
PubChem CID59024552
Molecular FormulaC22H16N2S
Molecular Weight340.45 g/mol
Exact Mass340.10
IUPAC Name4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole
SMILESC=Cc1ccc(-c2ccc(-c3ccc(C=C)cc3)c3nsnc23)cc1
InChIInChI=1S/C22H16N2S/c1-3-15-5-9-17(10-6-15)19-13-14-20(22-21(19)23-25-24-22)18-11-7-16(4-2)8-12-18/h3-14H,1-2H2
InChIKeyWOEABKWWZXLXRD-UHFFFAOYSA-N
XLogP6.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole (CID 59024552) is 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole is C=Cc1ccc(-c2ccc(-c3ccc(C=C)cc3)c3nsnc23)cc1.
What is the InChIKey of 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole?
The InChIKey is WOEABKWWZXLXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2S/c1-3-15-5-9-17(10-6-15)19-13-14-20(22-21(19)23-25-24-22)18-11-7-16(4-2)8-12-18/h3-14H,1-2H2.
What are the key properties of 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole?
4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole has a molecular weight of 340.45 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-ethenylphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 59024552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).