4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole

C24H20N2O2S — CID 130318322

IUPAC4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(OCC=C)cc3)c3nsnc23)cc1
InChIInChI=1S/C24H20N2O2S/c1-3-15-27-19-9-5-17(6-10-19)21-13-14-22(24-23(21)25-29-26-24)18-7-11-20(12-8-18)28-16-4-2/h3-14H,1-2,15-16H2
InChIKeyBNNZSDJUPGBNCO-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.15
Rot. Bonds8

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

4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole (PubChem CID 130318322) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole
PubChem CID130318322
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(OCC=C)cc3)c3nsnc23)cc1
InChIInChI=1S/C24H20N2O2S/c1-3-15-27-19-9-5-17(6-10-19)21-13-14-22(24-23(21)25-29-26-24)18-7-11-20(12-8-18)28-16-4-2/h3-14H,1-2,15-16H2
InChIKeyBNNZSDJUPGBNCO-UHFFFAOYSA-N
XLogP6.15
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole (CID 130318322) is 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole is C=CCOc1ccc(-c2ccc(-c3ccc(OCC=C)cc3)c3nsnc23)cc1.
What is the InChIKey of 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole?
The InChIKey is BNNZSDJUPGBNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-3-15-27-19-9-5-17(6-10-19)21-13-14-22(24-23(21)25-29-26-24)18-7-11-20(12-8-18)28-16-4-2/h3-14H,1-2,15-16H2.
What are the key properties of 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole?
4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole has a molecular weight of 400.50 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 130318322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).