N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C21H20ClFN4OS — CID 67237925

About N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 67237925) has the molecular formula C21H20ClFN4OS and a molecular weight of 430.94 g/mol. Its IUPAC name is N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 67237925
• Molecular Formula: C21H20ClFN4OS
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.10
• IUPAC Name: N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Oc2nc(/C=C/c3ccc(F)cc3)ns2)cc1Cl
• InChI: InChI=1S/C21H20ClFN4OS/c1-4-27(3)13-24-18-11-14(2)19(12-17(18)22)28-21-25-20(26-29-21)10-7-15-5-8-16(23)9-6-15/h5-13H,4H2,1-3H3/b10-7+,24-13+
• InChIKey: XROCQKNTAFRJCD-RHESKXDESA-N
• XLogP: 6.21
• TPSA: 50.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 67237925) is N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

What is the SMILES notation for N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?

The canonical SMILES for N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(/C=C/c3ccc(F)cc3)ns2)cc1Cl.

What is the InChIKey of N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?

The InChIKey is XROCQKNTAFRJCD-RHESKXDESA-N. The full InChI is InChI=1S/C21H20ClFN4OS/c1-4-27(3)13-24-18-11-14(2)19(12-17(18)22)28-21-25-20(26-29-21)10-7-15-5-8-16(23)9-6-15/h5-13H,4H2,1-3H3/b10-7+,24-13+.

What are the key properties of N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?

N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 430.94 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 67237925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).