1,2,3-benzothiadiazole-7-carbaldehyde

C7H4N2OS — CID 14835681

IUPAC1,2,3-benzothiadiazole-7-carbaldehyde
SMILESO=Cc1cccc2nnsc12
InChIInChI=1S/C7H4N2OS/c10-4-5-2-1-3-6-7(5)11-9-8-6/h1-4H
InChIKeyAKLLPUHUSIQTRA-UHFFFAOYSA-N
MW164.19 g/mol
LogP1.50
Rot. Bonds1

About 1,2,3-benzothiadiazole-7-carbaldehyde

1,2,3-benzothiadiazole-7-carbaldehyde (PubChem CID 14835681) has the molecular formula C7H4N2OS and a molecular weight of 164.19 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-7-carbaldehyde.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-7-carbaldehyde
PubChem CID14835681
Molecular FormulaC7H4N2OS
Molecular Weight164.19 g/mol
Exact Mass164.00
IUPAC Name1,2,3-benzothiadiazole-7-carbaldehyde
SMILESO=Cc1cccc2nnsc12
InChIInChI=1S/C7H4N2OS/c10-4-5-2-1-3-6-7(5)11-9-8-6/h1-4H
InChIKeyAKLLPUHUSIQTRA-UHFFFAOYSA-N
XLogP1.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-7-carbaldehyde?
The IUPAC name of 1,2,3-benzothiadiazole-7-carbaldehyde (CID 14835681) is 1,2,3-benzothiadiazole-7-carbaldehyde.
What is the SMILES notation for 1,2,3-benzothiadiazole-7-carbaldehyde?
The canonical SMILES for 1,2,3-benzothiadiazole-7-carbaldehyde is O=Cc1cccc2nnsc12.
What is the InChIKey of 1,2,3-benzothiadiazole-7-carbaldehyde?
The InChIKey is AKLLPUHUSIQTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS/c10-4-5-2-1-3-6-7(5)11-9-8-6/h1-4H.
What are the key properties of 1,2,3-benzothiadiazole-7-carbaldehyde?
1,2,3-benzothiadiazole-7-carbaldehyde has a molecular weight of 164.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-7-carbaldehyde is sourced from PubChem (CID 14835681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).