ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C21H20FN7O3S — CID 168625451

About ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625451) has the molecular formula C21H20FN7O3S and a molecular weight of 469.50 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168625451
• Molecular Formula: C21H20FN7O3S
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.13
• IUPAC Name: ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(F)c(-c3noc(Cn4ccnc4C)n3)c2)n1
• InChI: InChI=1S/C21H20FN7O3S/c1-3-31-19(30)9-15-12-33-21(25-15)27-24-10-14-4-5-17(22)16(8-14)20-26-18(32-28-20)11-29-7-6-23-13(29)2/h4-8,10,12H,3,9,11H2,1-2H3,(H,25,27)
• InChIKey: BQKKPDPDKMXOLH-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 120.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625451) is ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(F)c(-c3noc(Cn4ccnc4C)n3)c2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is BQKKPDPDKMXOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3S/c1-3-31-19(30)9-15-12-33-21(25-15)27-24-10-14-4-5-17(22)16(8-14)20-26-18(32-28-20)11-29-7-6-23-13(29)2/h4-8,10,12H,3,9,11H2,1-2H3,(H,25,27).

What are the key properties of ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 469.50 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[4-fluoro-3-[5-[(2-methylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).