2-(azidomethyl)-1,3-benzothiazole

C8H6N4S — CID 61372937

IUPAC2-(azidomethyl)-1,3-benzothiazole
SMILES[N-]=[N+]=NCc1nc2ccccc2s1
InChIInChI=1S/C8H6N4S/c9-12-10-5-8-11-6-3-1-2-4-7(6)13-8/h1-4H,5H2
InChIKeyFYJSKLWJPYYUQA-UHFFFAOYSA-N
MW190.23 g/mol
LogP3.11
Rot. Bonds2

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

2-(azidomethyl)-1,3-benzothiazole (PubChem CID 61372937) has the molecular formula C8H6N4S and a molecular weight of 190.23 g/mol. Its IUPAC name is 2-(azidomethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(azidomethyl)-1,3-benzothiazole
PubChem CID61372937
Molecular FormulaC8H6N4S
Molecular Weight190.23 g/mol
Exact Mass190.03
IUPAC Name2-(azidomethyl)-1,3-benzothiazole
SMILES[N-]=[N+]=NCc1nc2ccccc2s1
InChIInChI=1S/C8H6N4S/c9-12-10-5-8-11-6-3-1-2-4-7(6)13-8/h1-4H,5H2
InChIKeyFYJSKLWJPYYUQA-UHFFFAOYSA-N
XLogP3.11
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 53.11
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-(2-azidoethyl)-1,3-benzothiazole
CID 150858826
2-ethyl-1,3-benzothiazole
CID 123878265
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504
2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 70295209
2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
CID 2807743
[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol
CID 157290687
lithium 2-propyl-1,3-benzothiazole
CID 134890790
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-1,3-benzothiazole?
The IUPAC name of 2-(azidomethyl)-1,3-benzothiazole (CID 61372937) is 2-(azidomethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(azidomethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(azidomethyl)-1,3-benzothiazole is [N-]=[N+]=NCc1nc2ccccc2s1.
What is the InChIKey of 2-(azidomethyl)-1,3-benzothiazole?
The InChIKey is FYJSKLWJPYYUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4S/c9-12-10-5-8-11-6-3-1-2-4-7(6)13-8/h1-4H,5H2.
What are the key properties of 2-(azidomethyl)-1,3-benzothiazole?
2-(azidomethyl)-1,3-benzothiazole has a molecular weight of 190.23 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-1,3-benzothiazole is sourced from PubChem (CID 61372937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).