1,2,3-benzothiadiazole-5-carbaldehyde

C7H4N2OS — CID 18504697

IUPAC1,2,3-benzothiadiazole-5-carbaldehyde
SMILESO=Cc1ccc2snnc2c1
InChIInChI=1S/C7H4N2OS/c10-4-5-1-2-7-6(3-5)8-9-11-7/h1-4H
InChIKeyBWKIBIZZLRPKFY-UHFFFAOYSA-N
MW164.19 g/mol
LogP1.50
Rot. Bonds1

About 1,2,3-benzothiadiazole-5-carbaldehyde

1,2,3-benzothiadiazole-5-carbaldehyde (PubChem CID 18504697) has the molecular formula C7H4N2OS and a molecular weight of 164.19 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-5-carbaldehyde
PubChem CID18504697
Molecular FormulaC7H4N2OS
Molecular Weight164.19 g/mol
Exact Mass164.00
IUPAC Name1,2,3-benzothiadiazole-5-carbaldehyde
SMILESO=Cc1ccc2snnc2c1
InChIInChI=1S/C7H4N2OS/c10-4-5-1-2-7-6(3-5)8-9-11-7/h1-4H
InChIKeyBWKIBIZZLRPKFY-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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Related Compounds

Acibenzolar-S-Methyl
CID 86412
Acibenzolar
CID 10171321
Benzo[1,2,3]thiadiazole-5-carboxylic acid propylamide
CID 3149533
N-methyl-1,2,3-benzothiadiazole-5-carboxamide
CID 5309299
1,2,3-Benzothiadiazole-5-carboxylic acid
CID 2735458
Benzo[1,2,3]thiadiazol-5-yl-piperidin-1-yl-methanone
CID 738381
N-phenyl-1,2,3-benzothiadiazole-5-carboxamide
CID 1072926
N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide
CID 972389
1,2,3-Benzothiadiazol-5-yl(1-pyrrolidinyl)methanone
CID 707572
N-(Prop-2-EN-1-YL)-1,2,3-benzothiadiazole-5-carboxamide
CID 3149527
1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
N,N-Diallyl-1,2,3-benzothiadiazole-5-carboxamide
CID 707570

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-5-carbaldehyde?
The IUPAC name of 1,2,3-benzothiadiazole-5-carbaldehyde (CID 18504697) is 1,2,3-benzothiadiazole-5-carbaldehyde.
What is the SMILES notation for 1,2,3-benzothiadiazole-5-carbaldehyde?
The canonical SMILES for 1,2,3-benzothiadiazole-5-carbaldehyde is O=Cc1ccc2snnc2c1.
What is the InChIKey of 1,2,3-benzothiadiazole-5-carbaldehyde?
The InChIKey is BWKIBIZZLRPKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS/c10-4-5-1-2-7-6(3-5)8-9-11-7/h1-4H.
What are the key properties of 1,2,3-benzothiadiazole-5-carbaldehyde?
1,2,3-benzothiadiazole-5-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-5-carbaldehyde is sourced from PubChem (CID 18504697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).