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

C21H19Br2N5O2S — CID 135715663

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

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135715663) has the molecular formula C21H19Br2N5O2S and a molecular weight of 565.29 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135715663
• Molecular Formula: C21H19Br2N5O2S
• Molecular Weight: 565.29 g/mol
• Exact Mass: 562.96
• IUPAC Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=C(C)Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H19Br2N5O2S/c1-13(2)11-28-20(14-3-5-16(22)6-4-14)26-27-21(28)31-12-19(30)25-24-10-15-9-17(23)7-8-18(15)29/h3-10,29H,1,11-12H2,2H3,(H,25,30)/b24-10+
• InChIKey: CQEZNIKEPWBFAO-YSURURNPSA-N
• XLogP: 4.99
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.29
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135715663) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=C(C)Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1ccc(Br)cc1.

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

The InChIKey is CQEZNIKEPWBFAO-YSURURNPSA-N. The full InChI is InChI=1S/C21H19Br2N5O2S/c1-13(2)11-28-20(14-3-5-16(22)6-4-14)26-27-21(28)31-12-19(30)25-24-10-15-9-17(23)7-8-18(15)29/h3-10,29H,1,11-12H2,2H3,(H,25,30)/b24-10+.

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

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 565.29 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135715663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).