2,1-benzothiazole-3-diazonium chloride

C7H4ClN3S — CID 135051013

IUPAC2,1-benzothiazole-3-diazonium chloride
SMILESN#[N+]c1snc2ccccc12.[Cl-]
InChIInChI=1S/C7H4N3S.ClH/c8-9-7-5-3-1-2-4-6(5)10-11-7;/h1-4H;1H/q+1;/p-1
InChIKeyGIYKTLHMRTWJSU-UHFFFAOYSA-M
MW197.65 g/mol
LogP-0.22
Rot. Bonds

About 2,1-benzothiazole-3-diazonium chloride

2,1-benzothiazole-3-diazonium chloride (PubChem CID 135051013) has the molecular formula C7H4ClN3S and a molecular weight of 197.65 g/mol. Its IUPAC name is 2,1-benzothiazole-3-diazonium chloride.

Molecular Properties

Compound Name2,1-benzothiazole-3-diazonium chloride
PubChem CID135051013
Molecular FormulaC7H4ClN3S
Molecular Weight197.65 g/mol
Exact Mass196.98
IUPAC Name2,1-benzothiazole-3-diazonium chloride
SMILESN#[N+]c1snc2ccccc12.[Cl-]
InChIInChI=1S/C7H4N3S.ClH/c8-9-7-5-3-1-2-4-6(5)10-11-7;/h1-4H;1H/q+1;/p-1
InChIKeyGIYKTLHMRTWJSU-UHFFFAOYSA-M
XLogP-0.22
TPSA41.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.65
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazole-3-diazonium chloride?
The IUPAC name of 2,1-benzothiazole-3-diazonium chloride (CID 135051013) is 2,1-benzothiazole-3-diazonium chloride.
What is the SMILES notation for 2,1-benzothiazole-3-diazonium chloride?
The canonical SMILES for 2,1-benzothiazole-3-diazonium chloride is N#[N+]c1snc2ccccc12.[Cl-].
What is the InChIKey of 2,1-benzothiazole-3-diazonium chloride?
The InChIKey is GIYKTLHMRTWJSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4N3S.ClH/c8-9-7-5-3-1-2-4-6(5)10-11-7;/h1-4H;1H/q+1;/p-1.
What are the key properties of 2,1-benzothiazole-3-diazonium chloride?
2,1-benzothiazole-3-diazonium chloride has a molecular weight of 197.65 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazole-3-diazonium chloride is sourced from PubChem (CID 135051013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).