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

C21H17Cl2FN4OS — CID 66690022

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

N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66690022) has the molecular formula C21H17Cl2FN4OS and a molecular weight of 463.37 g/mol. Its IUPAC name is N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 66690022
• Molecular Formula: C21H17Cl2FN4OS
• Molecular Weight: 463.37 g/mol
• Exact Mass: 462.05
• IUPAC Name: N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(Cl)c(Oc2snc(-c3ccc(F)cc3Cl)c2C#N)cc1C
• InChI: InChI=1S/C21H17Cl2FN4OS/c1-4-28(3)11-26-18-9-17(23)19(7-12(18)2)29-21-15(10-25)20(27-30-21)14-6-5-13(24)8-16(14)22/h5-9,11H,4H2,1-3H3/b26-11+
• InChIKey: MWSQFKAIWAHIHI-KBKYJPHKSA-N
• XLogP: 6.84
• TPSA: 61.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	6.84
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'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66690022) is N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

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

The canonical SMILES for N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Cl)c(Oc2snc(-c3ccc(F)cc3Cl)c2C#N)cc1C.

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

The InChIKey is MWSQFKAIWAHIHI-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H17Cl2FN4OS/c1-4-28(3)11-26-18-9-17(23)19(7-12(18)2)29-21-15(10-25)20(27-30-21)14-6-5-13(24)8-16(14)22/h5-9,11H,4H2,1-3H3/b26-11+.

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

N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 463.37 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66690022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).