1,2,3-benzothiadiazole-6-carbonyl chloride

C7H3ClN2OS — CID 154106567

IUPAC1,2,3-benzothiadiazole-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2nnsc2c1
InChIInChI=1S/C7H3ClN2OS/c8-7(11)4-1-2-5-6(3-4)12-10-9-5/h1-3H
InChIKeyZABSREZSXGXTRV-UHFFFAOYSA-N
MW198.63 g/mol
LogP2.07
Rot. Bonds1

About 1,2,3-benzothiadiazole-6-carbonyl chloride

1,2,3-benzothiadiazole-6-carbonyl chloride (PubChem CID 154106567) has the molecular formula C7H3ClN2OS and a molecular weight of 198.63 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-6-carbonyl chloride.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-6-carbonyl chloride
PubChem CID154106567
Molecular FormulaC7H3ClN2OS
Molecular Weight198.63 g/mol
Exact Mass197.97
IUPAC Name1,2,3-benzothiadiazole-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2nnsc2c1
InChIInChI=1S/C7H3ClN2OS/c8-7(11)4-1-2-5-6(3-4)12-10-9-5/h1-3H
InChIKeyZABSREZSXGXTRV-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-Benzothiadiazole-7-carbonyl chloride
CID 18377607
4-Fluoro-1,2,3-benzothiadiazole-6-carboxamide
CID 140661802
1,2,3-Benzothiadiazole-5-carbonyl chloride
CID 2735457
7-Trichloroacetylbenzo-1,2,3-thiadiazole
CID 20096450
1,2,3-Benzothiadiazole-4-carbonyl chloride
CID 53420084
Benzo[d][1,2,3]thiadiazole-6-carbaldehyde
CID 54104815
1,2,3-benzothiadiazole-4-carbothioic S-acid
CID 54266356
1-(7-Chloro-1,2,3-benzothiadiazol-6-yl)ethanone
CID 68750253
(7-Chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone
CID 68755542
7-Chloro-1,2,3-benzothiadiazole-6-carbaldehyde
CID 87561429
1-(1,2,3-Benzothiadiazol-6-yl)-2-methylbutan-1-one
CID 90690804
1,2,3-benzothiadiazole-7-carbothioic S-acid;hydrochloride
CID 121295156

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-6-carbonyl chloride?
The IUPAC name of 1,2,3-benzothiadiazole-6-carbonyl chloride (CID 154106567) is 1,2,3-benzothiadiazole-6-carbonyl chloride.
What is the SMILES notation for 1,2,3-benzothiadiazole-6-carbonyl chloride?
The canonical SMILES for 1,2,3-benzothiadiazole-6-carbonyl chloride is O=C(Cl)c1ccc2nnsc2c1.
What is the InChIKey of 1,2,3-benzothiadiazole-6-carbonyl chloride?
The InChIKey is ZABSREZSXGXTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2OS/c8-7(11)4-1-2-5-6(3-4)12-10-9-5/h1-3H.
What are the key properties of 1,2,3-benzothiadiazole-6-carbonyl chloride?
1,2,3-benzothiadiazole-6-carbonyl chloride has a molecular weight of 198.63 g/mol, XLogP of 2.07, 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-carbonyl chloride is sourced from PubChem (CID 154106567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).