2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate

C24H20BrClN4O3S — CID 44661137

About 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate

2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (PubChem CID 44661137) has the molecular formula C24H20BrClN4O3S and a molecular weight of 559.87 g/mol. Its IUPAC name is 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
• PubChem CID: 44661137
• Molecular Formula: C24H20BrClN4O3S
• Molecular Weight: 559.87 g/mol
• Exact Mass: 558.01
• IUPAC Name: 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
• SMILES: COc1cc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccc(Cl)cc2)cc(Br)c1[O-]
• InChI: InChI=1S/C24H20BrClN4O3S/c1-33-21-11-16(10-18(25)23(21)32)12-27-29-22(31)14-34-24-28-19-4-2-3-5-20(19)30(24)13-15-6-8-17(26)9-7-15/h2-12H,13-14H2,1H3,(H2,27,29,31,32)
• InChIKey: JJSLLLAYEYXVQJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.87
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?

The IUPAC name of 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (CID 44661137) is 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.

What is the SMILES notation for 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?

The canonical SMILES for 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is COc1cc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccc(Cl)cc2)cc(Br)c1[O-].

What is the InChIKey of 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?

The InChIKey is JJSLLLAYEYXVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN4O3S/c1-33-21-11-16(10-18(25)23(21)32)12-27-29-22(31)14-34-24-28-19-4-2-3-5-20(19)30(24)13-15-6-8-17(26)9-7-15/h2-12H,13-14H2,1H3,(H2,27,29,31,32).

What are the key properties of 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?

2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate has a molecular weight of 559.87 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is sourced from PubChem (CID 44661137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).