Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C₁₈H₂₁BrFN₃O₂S — CID 168623790

About Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623790) has the molecular formula C₁₈H₂₁BrFN₃O₂S and a molecular weight of 442.35 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623790
• Molecular Formula: C₁₈H₂₁BrFN₃O₂S
• Molecular Weight: 442.35 g/mol
• Exact Mass: 441.05
• IUPAC Name: ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc(C(C)(C)C)cc(Br)c2F)n1
• InChI: InChI=1S/C18H21BrFN3O2S/c1-5-25-15(24)8-13-10-26-17(22-13)23-21-9-11-6-12(18(2,3)4)7-14(19)16(11)20/h6-7,9-10H,5,8H2,1-4H3,(H,22,23)
• InChIKey: YKUXWXUBPYQWTN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.35
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623790) is ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(C(C)(C)C)cc(Br)c2F)n1.

What is the InChIKey of Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is YKUXWXUBPYQWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2S/c1-5-25-15(24)8-13-10-26-17(22-13)23-21-9-11-6-12(18(2,3)4)7-14(19)16(11)20/h6-7,9-10H,5,8H2,1-4H3,(H,22,23).

What are the key properties of Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 442.35 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168623790 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.