N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

C₁₇H₁₆BrClN₂O₃S — CID 136726879

About N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 136726879) has the molecular formula C₁₇H₁₆BrClN₂O₃S and a molecular weight of 443.75 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
• PubChem CID: 136726879
• Molecular Formula: C₁₇H₁₆BrClN₂O₃S
• Molecular Weight: 443.75 g/mol
• Exact Mass: 441.98
• IUPAC Name: N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Br)c1O
• InChI: InChI=1S/C17H16BrClN2O3S/c1-2-24-15-8-11(7-14(18)17(15)23)9-20-21-16(22)10-25-13-5-3-12(19)4-6-13/h3-9,23H,2,10H2,1H3,(H,21,22)/b20-9-
• InChIKey: NXLMWCSDQIJWHZ-UKWGHVSLSA-N
• XLogP: 4.45
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.75
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?

The IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (CID 136726879) is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.

What is the SMILES notation for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?

The canonical SMILES for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is CCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Br)c1O.

What is the InChIKey of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?

The InChIKey is NXLMWCSDQIJWHZ-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H16BrClN2O3S/c1-2-24-15-8-11(7-14(18)17(15)23)9-20-21-16(22)10-25-13-5-3-12(19)4-6-13/h3-9,23H,2,10H2,1H3,(H,21,22)/b20-9-.

What are the key properties of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 443.75 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 136726879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136726879 — identifiers, structure, computed properties (public domain)

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