3-azido-1,2-benzothiazole 1,1-dioxide

C7H4N4O2S — CID 3250992

IUPAC3-azido-1,2-benzothiazole 1,1-dioxide
SMILES[N-]=[N+]=NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H4N4O2S/c8-11-9-7-5-3-1-2-4-6(5)14(12,13)10-7/h1-4H
InChIKeySYDQBNDAILEERM-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.45
Rot. Bonds

About 3-azido-1,2-benzothiazole 1,1-dioxide

3-azido-1,2-benzothiazole 1,1-dioxide (PubChem CID 3250992) has the molecular formula C7H4N4O2S and a molecular weight of 208.20 g/mol. Its IUPAC name is 3-azido-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-azido-1,2-benzothiazole 1,1-dioxide
PubChem CID3250992
Molecular FormulaC7H4N4O2S
Molecular Weight208.20 g/mol
Exact Mass208.01
IUPAC Name3-azido-1,2-benzothiazole 1,1-dioxide
SMILES[N-]=[N+]=NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H4N4O2S/c8-11-9-7-5-3-1-2-4-6(5)14(12,13)10-7/h1-4H
InChIKeySYDQBNDAILEERM-UHFFFAOYSA-N
XLogP1.45
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-azido-1,2-benzothiazole 1,1-dioxide (CID 3250992) is 3-azido-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-azido-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-azido-1,2-benzothiazole 1,1-dioxide is [N-]=[N+]=NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-azido-1,2-benzothiazole 1,1-dioxide?
The InChIKey is SYDQBNDAILEERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O2S/c8-11-9-7-5-3-1-2-4-6(5)14(12,13)10-7/h1-4H.
What are the key properties of 3-azido-1,2-benzothiazole 1,1-dioxide?
3-azido-1,2-benzothiazole 1,1-dioxide has a molecular weight of 208.20 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 3250992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).