4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde

C20H12N2O2S — CID 166643289

IUPAC4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3ccc(C=O)cc3)c3snnc23)cc1
InChIInChI=1S/C20H12N2O2S/c23-11-13-1-5-15(6-2-13)17-9-10-18(20-19(17)21-22-25-20)16-7-3-14(12-24)4-8-16/h1-12H
InChIKeyABQBXPYNBRHGHW-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.65
Rot. Bonds4

About 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde

4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde (PubChem CID 166643289) has the molecular formula C20H12N2O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde
PubChem CID166643289
Molecular FormulaC20H12N2O2S
Molecular Weight344.40 g/mol
Exact Mass344.06
IUPAC Name4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3ccc(C=O)cc3)c3snnc23)cc1
InChIInChI=1S/C20H12N2O2S/c23-11-13-1-5-15(6-2-13)17-9-10-18(20-19(17)21-22-25-20)16-7-3-14(12-24)4-8-16/h1-12H
InChIKeyABQBXPYNBRHGHW-UHFFFAOYSA-N
XLogP4.65
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde?
The IUPAC name of 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde (CID 166643289) is 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde.
What is the SMILES notation for 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde?
The canonical SMILES for 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde is O=Cc1ccc(-c2ccc(-c3ccc(C=O)cc3)c3snnc23)cc1.
What is the InChIKey of 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde?
The InChIKey is ABQBXPYNBRHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2S/c23-11-13-1-5-15(6-2-13)17-9-10-18(20-19(17)21-22-25-20)16-7-3-14(12-24)4-8-16/h1-12H.
What are the key properties of 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde?
4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde has a molecular weight of 344.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde is sourced from PubChem (CID 166643289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).