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

C39H22N8OS2 — CID 141195789

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

2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole (PubChem CID 141195789) has the molecular formula C39H22N8OS2 and a molecular weight of 682.79 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole
• PubChem CID: 141195789
• Molecular Formula: C39H22N8OS2
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.14
• IUPAC Name: 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole
• SMILES: c1csc(-c2cc3[nH]c(-c4cccc5[nH]nnc45)c(-c4nc5ccccc5s4)c3c(-c3nc4ccccc4o3)c2-c2nc3ccccc3[nH]2)c1
• InChI: InChI=1S/C39H22N8OS2/c1-2-11-23-22(10-1)41-37(42-23)31-21(29-17-8-18-49-29)19-27-32(33(31)38-43-24-12-3-5-15-28(24)48-38)34(39-44-25-13-4-6-16-30(25)50-39)36(40-27)20-9-7-14-26-35(20)46-47-45-26/h1-19,40H,(H,41,42)(H,45,46,47)
• InChIKey: QCKKYBPSKYTSPD-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 124.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole (CID 141195789) is 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole is c1csc(-c2cc3[nH]c(-c4cccc5[nH]nnc45)c(-c4nc5ccccc5s4)c3c(-c3nc4ccccc4o3)c2-c2nc3ccccc3[nH]2)c1.

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

The InChIKey is QCKKYBPSKYTSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N8OS2/c1-2-11-23-22(10-1)41-37(42-23)31-21(29-17-8-18-49-29)19-27-32(33(31)38-43-24-12-3-5-15-28(24)48-38)34(39-44-25-13-4-6-16-30(25)50-39)36(40-27)20-9-7-14-26-35(20)46-47-45-26/h1-19,40H,(H,41,42)(H,45,46,47).

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

2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole has a molecular weight of 682.79 g/mol, XLogP of 10.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141195789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).