N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide

C21H20ClF3N4OS — CID 67079389

About N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 67079389) has the molecular formula C21H20ClF3N4OS and a molecular weight of 468.93 g/mol. Its IUPAC name is N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 67079389
• Molecular Formula: C21H20ClF3N4OS
• Molecular Weight: 468.93 g/mol
• Exact Mass: 468.10
• IUPAC Name: N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3cccc(C(F)(F)F)c3)ns2)cc1Cl
• InChI: InChI=1S/C21H20ClF3N4OS/c1-4-29(3)12-26-17-8-13(2)18(11-16(17)22)30-20-27-19(28-31-20)10-14-6-5-7-15(9-14)21(23,24)25/h5-9,11-12H,4,10H2,1-3H3/b26-12+
• InChIKey: RTYDJKFTCOFFLO-RPPGKUMJSA-N
• XLogP: 6.51
• TPSA: 50.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.93
LogP ≤ 5	6.51
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-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 67079389) is N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide.

What is the SMILES notation for N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The canonical SMILES for N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3cccc(C(F)(F)F)c3)ns2)cc1Cl.

What is the InChIKey of N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The InChIKey is RTYDJKFTCOFFLO-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H20ClF3N4OS/c1-4-29(3)12-26-17-8-13(2)18(11-16(17)22)30-20-27-19(28-31-20)10-14-6-5-7-15(9-14)21(23,24)25/h5-9,11-12H,4,10H2,1-3H3/b26-12+.

What are the key properties of N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 468.93 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-chloro-5-methyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 67079389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).