2-(2-azidoethyl)-1,2-benzothiazol-3-one

C9H8N4OS — CID 53315402

IUPAC2-(2-azidoethyl)-1,2-benzothiazol-3-one
SMILES[N-]=[N+]=NCCn1sc2ccccc2c1=O
InChIInChI=1S/C9H8N4OS/c10-12-11-5-6-13-9(14)7-3-1-2-4-8(7)15-13/h1-4H,5-6H2
InChIKeyCSFSQBVKWBVDBD-UHFFFAOYSA-N
MW220.26 g/mol
LogP2.37
Rot. Bonds3

About 2-(2-azidoethyl)-1,2-benzothiazol-3-one

2-(2-azidoethyl)-1,2-benzothiazol-3-one (PubChem CID 53315402) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 2-(2-azidoethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-azidoethyl)-1,2-benzothiazol-3-one
PubChem CID53315402
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name2-(2-azidoethyl)-1,2-benzothiazol-3-one
SMILES[N-]=[N+]=NCCn1sc2ccccc2c1=O
InChIInChI=1S/C9H8N4OS/c10-12-11-5-6-13-9(14)7-3-1-2-4-8(7)15-13/h1-4H,5-6H2
InChIKeyCSFSQBVKWBVDBD-UHFFFAOYSA-N
XLogP2.37
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(2-azidoethyl)-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-azidoethyl)-1,2-benzothiazol-3-one (CID 53315402) is 2-(2-azidoethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-azidoethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-azidoethyl)-1,2-benzothiazol-3-one is [N-]=[N+]=NCCn1sc2ccccc2c1=O.
What is the InChIKey of 2-(2-azidoethyl)-1,2-benzothiazol-3-one?
The InChIKey is CSFSQBVKWBVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c10-12-11-5-6-13-9(14)7-3-1-2-4-8(7)15-13/h1-4H,5-6H2.
What are the key properties of 2-(2-azidoethyl)-1,2-benzothiazol-3-one?
2-(2-azidoethyl)-1,2-benzothiazol-3-one has a molecular weight of 220.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 53315402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).