ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C20H17ClFN3O2S — CID 168625204

About ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625204) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168625204
• Molecular Formula: C20H17ClFN3O2S
• Molecular Weight: 417.89 g/mol
• Exact Mass: 417.07
• IUPAC Name: ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)n1
• InChI: InChI=1S/C20H17ClFN3O2S/c1-2-27-19(26)10-16-12-28-20(24-16)25-23-11-13-3-5-14(6-4-13)15-7-8-17(21)18(22)9-15/h3-9,11-12H,2,10H2,1H3,(H,24,25)
• InChIKey: GFEWEPXILOPLJX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.89
LogP ≤ 5	5.15
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-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625204) is ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)n1.

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

The InChIKey is GFEWEPXILOPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c1-2-27-19(26)10-16-12-28-20(24-16)25-23-11-13-3-5-14(6-4-13)15-7-8-17(21)18(22)9-15/h3-9,11-12H,2,10H2,1H3,(H,24,25).

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

ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 417.89 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).