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

C18H15Br2N5O2S — CID 135549802

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

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135549802) has the molecular formula C18H15Br2N5O2S and a molecular weight of 525.23 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135549802
• Molecular Formula: C18H15Br2N5O2S
• Molecular Weight: 525.23 g/mol
• Exact Mass: 522.93
• IUPAC Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1cccc(Br)c1
• InChI: InChI=1S/C18H15Br2N5O2S/c1-25-17(11-3-2-4-13(19)7-11)23-24-18(25)28-10-16(27)22-21-9-12-8-14(20)5-6-15(12)26/h2-9,26H,10H2,1H3,(H,22,27)/b21-9+
• InChIKey: GKDDIDWLCSFPEO-ZVBGSRNCSA-N
• XLogP: 3.96
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.23
LogP ≤ 5	3.96
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': '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-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135549802) is N-[(E)-(5-bromo-2-hydroxyphenyl)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-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1cccc(Br)c1.

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

The InChIKey is GKDDIDWLCSFPEO-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H15Br2N5O2S/c1-25-17(11-3-2-4-13(19)7-11)23-24-18(25)28-10-16(27)22-21-9-12-8-14(20)5-6-15(12)26/h2-9,26H,10H2,1H3,(H,22,27)/b21-9+.

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

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 525.23 g/mol, XLogP of 3.96, 6 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-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135549802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).