N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19Br2N5O3S — CID 6861727

About N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6861727) has the molecular formula C20H19Br2N5O3S and a molecular weight of 569.28 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6861727
• Molecular Formula: C20H19Br2N5O3S
• Molecular Weight: 569.28 g/mol
• Exact Mass: 566.96
• IUPAC Name: N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc(OC)c(/C=N/NC(=O)CSc2nnc(-c3cccc(Br)c3)n2C)cc1Br
• InChI: InChI=1S/C20H19Br2N5O3S/c1-27-19(12-5-4-6-14(21)7-12)25-26-20(27)31-11-18(28)24-23-10-13-8-15(22)17(30-3)9-16(13)29-2/h4-10H,11H2,1-3H3,(H,24,28)/b23-10+
• InChIKey: KBBXPJOJXSVDIO-AUEPDCJTSA-N
• XLogP: 4.27
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.28
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6861727) is N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(OC)c(/C=N/NC(=O)CSc2nnc(-c3cccc(Br)c3)n2C)cc1Br.

What is the InChIKey of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is KBBXPJOJXSVDIO-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H19Br2N5O3S/c1-27-19(12-5-4-6-14(21)7-12)25-26-20(27)31-11-18(28)24-23-10-13-8-15(22)17(30-3)9-16(13)29-2/h4-10H,11H2,1-3H3,(H,24,28)/b23-10+.

What are the key properties of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 569.28 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6861727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).