Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate

C₁₉H₂₁N₃O₃S — CID 168612365

About Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate

Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168612365) has the molecular formula C₁₉H₂₁N₃O₃S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
• PubChem CID: 168612365
• Molecular Formula: C₁₉H₂₁N₃O₃S
• Molecular Weight: 371.46 g/mol
• Exact Mass: 371.13
• IUPAC Name: ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C=NN=C(N)SCc2ccccc2)cc1
• InChI: InChI=1S/C19H21N3O3S/c1-2-24-18(23)13-25-17-10-8-15(9-11-17)12-21-22-19(20)26-14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H2,20,22)
• InChIKey: BSFHUEHBQQRBRJ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate?

The IUPAC name of Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate (CID 168612365) is ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate.

What is the SMILES notation for Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate?

The canonical SMILES for Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=NN=C(N)SCc2ccccc2)cc1.

What is the InChIKey of Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate?

The InChIKey is BSFHUEHBQQRBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-24-18(23)13-25-17-10-8-15(9-11-17)12-21-22-19(20)26-14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H2,20,22).

What are the key properties of Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate?

Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 371.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168612365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168612365 — identifiers, structure, computed properties (public domain)

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