ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H20F3N3O4S — CID 168623246

About ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623246) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623246
• Molecular Formula: C22H20F3N3O4S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.11
• IUPAC Name: ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccccc2COc2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C22H20F3N3O4S/c1-2-30-20(29)11-17-14-33-21(27-17)28-26-12-15-5-3-4-6-16(15)13-31-18-7-9-19(10-8-18)32-22(23,24)25/h3-10,12,14H,2,11,13H2,1H3,(H,27,28)
• InChIKey: CCYNNKDBTBQVQS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623246) is ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccccc2COc2ccc(OC(F)(F)F)cc2)n1.

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

The InChIKey is CCYNNKDBTBQVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-2-30-20(29)11-17-14-33-21(27-17)28-26-12-15-5-3-4-6-16(15)13-31-18-7-9-19(10-8-18)32-22(23,24)25/h3-10,12,14H,2,11,13H2,1H3,(H,27,28).

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

ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 479.48 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).