7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde

C7H3ClN2OS — CID 87561429

IUPAC7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde
SMILESO=Cc1ccc2nnsc2c1Cl
InChIInChI=1S/C7H3ClN2OS/c8-6-4(3-11)1-2-5-7(6)12-10-9-5/h1-3H
InChIKeySEGCYQYHQFAALM-UHFFFAOYSA-N
MW198.63 g/mol
LogP2.16
Rot. Bonds1

About 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde

7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde (PubChem CID 87561429) has the molecular formula C7H3ClN2OS and a molecular weight of 198.63 g/mol. Its IUPAC name is 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde.

Molecular Properties

Compound Name7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde
PubChem CID87561429
Molecular FormulaC7H3ClN2OS
Molecular Weight198.63 g/mol
Exact Mass197.97
IUPAC Name7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde
SMILESO=Cc1ccc2nnsc2c1Cl
InChIInChI=1S/C7H3ClN2OS/c8-6-4(3-11)1-2-5-7(6)12-10-9-5/h1-3H
InChIKeySEGCYQYHQFAALM-UHFFFAOYSA-N
XLogP2.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.63
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096426
Benzo[d][1,2,3]thiadiazole-6-carbaldehyde
CID 54104815
7-Chloro-1,2,3-benzothiadiazole-6-carboxylic acid
CID 68748105
1-(7-Chloro-1,2,3-benzothiadiazol-6-yl)ethanone
CID 68750253
(7-Chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone
CID 68755542
1,2,3-Benzothiadiazole-6-carbonyl chloride
CID 154106567

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde?
The IUPAC name of 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde (CID 87561429) is 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde.
What is the SMILES notation for 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde?
The canonical SMILES for 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde is O=Cc1ccc2nnsc2c1Cl.
What is the InChIKey of 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde?
The InChIKey is SEGCYQYHQFAALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2OS/c8-6-4(3-11)1-2-5-7(6)12-10-9-5/h1-3H.
What are the key properties of 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde?
7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde has a molecular weight of 198.63 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,2,3-benzothiadiazole-6-carbaldehyde is sourced from PubChem (CID 87561429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).