5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole

C36H21N7OS — CID 141412473

About 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole

5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole (PubChem CID 141412473) has the molecular formula C36H21N7OS and a molecular weight of 599.68 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole
• PubChem CID: 141412473
• Molecular Formula: C36H21N7OS
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.15
• IUPAC Name: 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole
• SMILES: c1ccc2c(c1)CC(c1cc3oc(-c4nc5ccccc5s4)nc3c(-c3cn4ccccc4n3)c1-c1nc3ccccc3[nH]1)=N2
• InChI: InChI=1S/C36H21N7OS/c1-2-10-22-20(9-1)17-26(37-22)21-18-28-33(42-35(44-28)36-41-25-13-5-6-14-29(25)45-36)32(27-19-43-16-8-7-15-30(43)38-27)31(21)34-39-23-11-3-4-12-24(23)40-34/h1-16,18-19H,17H2,(H,39,40)
• InChIKey: OZWIVEDVESBHAW-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 97.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole (CID 141412473) is 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole.

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

The canonical SMILES for 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole is c1ccc2c(c1)CC(c1cc3oc(-c4nc5ccccc5s4)nc3c(-c3cn4ccccc4n3)c1-c1nc3ccccc3[nH]1)=N2.

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

The InChIKey is OZWIVEDVESBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N7OS/c1-2-10-22-20(9-1)17-26(37-22)21-18-28-33(42-35(44-28)36-41-25-13-5-6-14-29(25)45-36)32(27-19-43-16-8-7-15-30(43)38-27)31(21)34-39-23-11-3-4-12-24(23)40-34/h1-16,18-19H,17H2,(H,39,40).

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

5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole has a molecular weight of 599.68 g/mol, XLogP of 8.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 141412473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).