1,2,3-benzothiadiazole-6-carbaldehyde

C7H4N2OS — CID 54104815

IUPAC1,2,3-benzothiadiazole-6-carbaldehyde
SMILESO=Cc1ccc2nnsc2c1
InChIInChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)11-9-8-6/h1-4H
InChIKeyNCZNCVBBXHLPKB-UHFFFAOYSA-N
MW164.19 g/mol
LogP1.50
Rot. Bonds1

About 1,2,3-benzothiadiazole-6-carbaldehyde

1,2,3-benzothiadiazole-6-carbaldehyde (PubChem CID 54104815) has the molecular formula C7H4N2OS and a molecular weight of 164.19 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-6-carbaldehyde.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-6-carbaldehyde
PubChem CID54104815
Molecular FormulaC7H4N2OS
Molecular Weight164.19 g/mol
Exact Mass164.00
IUPAC Name1,2,3-benzothiadiazole-6-carbaldehyde
SMILESO=Cc1ccc2nnsc2c1
InChIInChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)11-9-8-6/h1-4H
InChIKeyNCZNCVBBXHLPKB-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-6-carbaldehyde?
The IUPAC name of 1,2,3-benzothiadiazole-6-carbaldehyde (CID 54104815) is 1,2,3-benzothiadiazole-6-carbaldehyde.
What is the SMILES notation for 1,2,3-benzothiadiazole-6-carbaldehyde?
The canonical SMILES for 1,2,3-benzothiadiazole-6-carbaldehyde is O=Cc1ccc2nnsc2c1.
What is the InChIKey of 1,2,3-benzothiadiazole-6-carbaldehyde?
The InChIKey is NCZNCVBBXHLPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)11-9-8-6/h1-4H.
What are the key properties of 1,2,3-benzothiadiazole-6-carbaldehyde?
1,2,3-benzothiadiazole-6-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-6-carbaldehyde is sourced from PubChem (CID 54104815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).