6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole

C36H30N8S — CID 19964514

About 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole

6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole (PubChem CID 19964514) has the molecular formula C36H30N8S and a molecular weight of 606.76 g/mol. Its IUPAC name is 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

• Compound Name: 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole
• PubChem CID: 19964514
• Molecular Formula: C36H30N8S
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.23
• IUPAC Name: 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole
• SMILES: CCCc1nc2c(C)cc(-c3cn4cc(-c5ccccc5)sc4n3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C36H30N8S/c1-3-9-33-38-34-23(2)18-27(30-21-43-22-32(45-36(43)37-30)26-10-5-4-6-11-26)19-31(34)44(33)20-24-14-16-25(17-15-24)28-12-7-8-13-29(28)35-39-41-42-40-35/h4-8,10-19,21-22H,3,9,20H2,1-2H3,(H,39,40,41,42)
• InChIKey: BLYODLOQZLQVMO-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole?

The IUPAC name of 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole (CID 19964514) is 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole.

What is the SMILES notation for 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole?

The canonical SMILES for 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole is CCCc1nc2c(C)cc(-c3cn4cc(-c5ccccc5)sc4n3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole?

The InChIKey is BLYODLOQZLQVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N8S/c1-3-9-33-38-34-23(2)18-27(30-21-43-22-32(45-36(43)37-30)26-10-5-4-6-11-26)19-31(34)44(33)20-24-14-16-25(17-15-24)28-12-7-8-13-29(28)35-39-41-42-40-35/h4-8,10-19,21-22H,3,9,20H2,1-2H3,(H,39,40,41,42).

What are the key properties of 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole?

6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole has a molecular weight of 606.76 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-2-phenylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 19964514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).