2-(2-azidoethyl)-1,3-benzothiazole

C9H8N4S — CID 150858826

IUPAC2-(2-azidoethyl)-1,3-benzothiazole
SMILES[N-]=[N+]=NCCc1nc2ccccc2s1
InChIInChI=1S/C9H8N4S/c10-13-11-6-5-9-12-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2
InChIKeyKROMCHGLWSLHSS-UHFFFAOYSA-N
MW204.26 g/mol
LogP3.15
Rot. Bonds3

About 2-(2-azidoethyl)-1,3-benzothiazole

2-(2-azidoethyl)-1,3-benzothiazole (PubChem CID 150858826) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 2-(2-azidoethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-azidoethyl)-1,3-benzothiazole
PubChem CID150858826
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name2-(2-azidoethyl)-1,3-benzothiazole
SMILES[N-]=[N+]=NCCc1nc2ccccc2s1
InChIInChI=1S/C9H8N4S/c10-13-11-6-5-9-12-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2
InChIKeyKROMCHGLWSLHSS-UHFFFAOYSA-N
XLogP3.15
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 53.15
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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Related Compounds

2-(azidomethyl)-1,3-benzothiazole
CID 61372937
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 70295209
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
2-ethyl-1,3-benzothiazole
CID 123878265
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111037815
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-azidoethyl)-1,3-benzothiazole (CID 150858826) is 2-(2-azidoethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-azidoethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-azidoethyl)-1,3-benzothiazole is [N-]=[N+]=NCCc1nc2ccccc2s1.
What is the InChIKey of 2-(2-azidoethyl)-1,3-benzothiazole?
The InChIKey is KROMCHGLWSLHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c10-13-11-6-5-9-12-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2.
What are the key properties of 2-(2-azidoethyl)-1,3-benzothiazole?
2-(2-azidoethyl)-1,3-benzothiazole has a molecular weight of 204.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethyl)-1,3-benzothiazole is sourced from PubChem (CID 150858826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).