2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole

C34H20N6OS — CID 141091622

About 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole

2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 141091622) has the molecular formula C34H20N6OS and a molecular weight of 560.64 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 141091622
• Molecular Formula: C34H20N6OS
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.14
• IUPAC Name: 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
• SMILES: c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c3-c3n[nH]c4ccccc34)nc2c1
• InChI: InChI=1S/C34H20N6OS/c1-2-10-22-19(9-1)31(40-39-22)29-20(32-35-23-11-3-4-12-24(23)36-32)17-18-21(33-37-25-13-5-7-15-27(25)41-33)30(29)34-38-26-14-6-8-16-28(26)42-34/h1-18H,(H,35,36)(H,39,40)
• InChIKey: GJWHFDJRWDUEFA-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole (CID 141091622) is 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole is c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c3-c3n[nH]c4ccccc34)nc2c1.

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

The InChIKey is GJWHFDJRWDUEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N6OS/c1-2-10-22-19(9-1)31(40-39-22)29-20(32-35-23-11-3-4-12-24(23)36-32)17-18-21(33-37-25-13-5-7-15-27(25)41-33)30(29)34-38-26-14-6-8-16-28(26)42-34/h1-18H,(H,35,36)(H,39,40).

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

2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 560.64 g/mol, XLogP of 8.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141091622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).