8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole

C26H22N4S — CID 155070442

About 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole

8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole (PubChem CID 155070442) has the molecular formula C26H22N4S and a molecular weight of 422.56 g/mol. Its IUPAC name is 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole.

Molecular Properties

• Compound Name: 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
• PubChem CID: 155070442
• Molecular Formula: C26H22N4S
• Molecular Weight: 422.56 g/mol
• Exact Mass: 422.16
• IUPAC Name: 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
• SMILES: Cc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C(C)C)nc43)cc2)[nH]1
• InChI: InChI=1S/C26H22N4S/c1-14(2)26-29-21-11-10-20-19-9-8-18(12-23(19)31-25(20)24(21)30-26)16-4-6-17(7-5-16)22-13-27-15(3)28-22/h4-14H,1-3H3,(H,27,28)(H,29,30)
• InChIKey: SJRCXADGUXSVQS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.56
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole?

The IUPAC name of 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole (CID 155070442) is 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole.

What is the SMILES notation for 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole?

The canonical SMILES for 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole is Cc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C(C)C)nc43)cc2)[nH]1.

What is the InChIKey of 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole?

The InChIKey is SJRCXADGUXSVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4S/c1-14(2)26-29-21-11-10-20-19-9-8-18(12-23(19)31-25(20)24(21)30-26)16-4-6-17(7-5-16)22-13-27-15(3)28-22/h4-14H,1-3H3,(H,27,28)(H,29,30).

What are the key properties of 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole?

8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole has a molecular weight of 422.56 g/mol, XLogP of 7.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole is sourced from PubChem (CID 155070442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).