2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole

C27H15N7OS — CID 141271444

About 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole

2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole (PubChem CID 141271444) has the molecular formula C27H15N7OS and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole
• PubChem CID: 141271444
• Molecular Formula: C27H15N7OS
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.11
• IUPAC Name: 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole
• SMILES: c1ccc2[nH]c(-c3cc4n[nH]nc4c(-c4nc5ccccc5o4)c3-c3nc4ccccc4s3)nc2c1
• InChI: InChI=1S/C27H15N7OS/c1-2-8-16-15(7-1)28-25(29-16)14-13-19-24(33-34-32-19)23(26-30-17-9-3-5-11-20(17)35-26)22(14)27-31-18-10-4-6-12-21(18)36-27/h1-13H,(H,28,29)(H,32,33,34)
• InChIKey: VEZYSNADRUDWML-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole (CID 141271444) is 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3cc4n[nH]nc4c(-c4nc5ccccc5o4)c3-c3nc4ccccc4s3)nc2c1.

What is the InChIKey of 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole?

The InChIKey is VEZYSNADRUDWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N7OS/c1-2-8-16-15(7-1)28-25(29-16)14-13-19-24(33-34-32-19)23(26-30-17-9-3-5-11-20(17)35-26)22(14)27-31-18-10-4-6-12-21(18)36-27/h1-13H,(H,28,29)(H,32,33,34).

What are the key properties of 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole?

2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole has a molecular weight of 485.53 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-2H-benzotriazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141271444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).