N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H21Br2N5O4S — CID 135716335

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135716335) has the molecular formula C25H21Br2N5O4S and a molecular weight of 647.35 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135716335
• Molecular Formula: C25H21Br2N5O4S
• Molecular Weight: 647.35 g/mol
• Exact Mass: 644.97
• IUPAC Name: N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccccc2)cc1OC
• InChI: InChI=1S/C25H21Br2N5O4S/c1-35-20-9-8-15(11-21(20)36-2)24-30-31-25(32(24)18-6-4-3-5-7-18)37-14-22(33)29-28-13-16-10-17(26)12-19(27)23(16)34/h3-13,34H,14H2,1-2H3,(H,29,33)/b28-13+
• InChIKey: VSKBHIHFMKUDEI-XODNFHPESA-N
• XLogP: 5.42
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.35
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135716335) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccccc2)cc1OC.

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

The InChIKey is VSKBHIHFMKUDEI-XODNFHPESA-N. The full InChI is InChI=1S/C25H21Br2N5O4S/c1-35-20-9-8-15(11-21(20)36-2)24-30-31-25(32(24)18-6-4-3-5-7-18)37-14-22(33)29-28-13-16-10-17(26)12-19(27)23(16)34/h3-13,34H,14H2,1-2H3,(H,29,33)/b28-13+.

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

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 647.35 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135716335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).