5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole

C₂₁H₁₂N₄OS — CID 130261298

About 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole

5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole (PubChem CID 130261298) has the molecular formula C₂₁H₁₂N₄OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole
• PubChem CID: 130261298
• Molecular Formula: C₂₁H₁₂N₄OS
• Molecular Weight: 368.42 g/mol
• Exact Mass: 368.07
• IUPAC Name: 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole
• SMILES: c1ccc2[nH]c(-c3ccc4oc(-c5ccc6ncsc6c5)nc4c3)nc2c1
• InChI: InChI=1S/C21H12N4OS/c1-2-4-15-14(3-1)23-20(24-15)12-6-8-18-17(9-12)25-21(26-18)13-5-7-16-19(10-13)27-11-22-16/h1-11H,(H,23,24)
• InChIKey: WIHNZFGGAUODER-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole?

The IUPAC name of 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole (CID 130261298) is 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole.

What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole?

The canonical SMILES for 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole is c1ccc2[nH]c(-c3ccc4oc(-c5ccc6ncsc6c5)nc4c3)nc2c1.

What is the InChIKey of 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole?

The InChIKey is WIHNZFGGAUODER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-2-4-15-14(3-1)23-20(24-15)12-6-8-18-17(9-12)25-21(26-18)13-5-7-16-19(10-13)27-11-22-16/h1-11H,(H,23,24).

What are the key properties of 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole?

5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole has a molecular weight of 368.42 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 130261298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130261298 — identifiers, structure, computed properties (public domain)

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