6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole

C₂₁H₁₆N₄O₂S — CID 91178930

About 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole

6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole (PubChem CID 91178930) has the molecular formula C₂₁H₁₆N₄O₂S and a molecular weight of 388.45 g/mol. Its IUPAC name is 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole
• PubChem CID: 91178930
• Molecular Formula: C₂₁H₁₆N₄O₂S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.10
• IUPAC Name: 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole
• SMILES: CC(N=[N+]=[N-])c1ccc2nc(Oc3ccc(Oc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C21H16N4O2S/c1-14(24-25-22)15-7-12-19-20(13-15)28-21(23-19)27-18-10-8-17(9-11-18)26-16-5-3-2-4-6-16/h2-14H,1H3
• InChIKey: CIPPOXBTWQGHOL-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 80.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole?

The IUPAC name of 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole (CID 91178930) is 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole.

What is the SMILES notation for 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole?

The canonical SMILES for 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole is CC(N=[N+]=[N-])c1ccc2nc(Oc3ccc(Oc4ccccc4)cc3)sc2c1.

What is the InChIKey of 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole?

The InChIKey is CIPPOXBTWQGHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-14(24-25-22)15-7-12-19-20(13-15)28-21(23-19)27-18-10-8-17(9-11-18)26-16-5-3-2-4-6-16/h2-14H,1H3.

What are the key properties of 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole?

6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole has a molecular weight of 388.45 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole is sourced from PubChem (CID 91178930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91178930 — identifiers, structure, computed properties (public domain)

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