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

C18H20ClFN4OS — CID 66690276

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

N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66690276) has the molecular formula C18H20ClFN4OS and a molecular weight of 394.90 g/mol. Its IUPAC name is N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 66690276
• Molecular Formula: C18H20ClFN4OS
• Molecular Weight: 394.90 g/mol
• Exact Mass: 394.10
• IUPAC Name: N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(Cl)c(Oc2snc(C(C)(C)F)c2C#N)cc1C
• InChI: InChI=1S/C18H20ClFN4OS/c1-6-24(5)10-22-14-8-13(19)15(7-11(14)2)25-17-12(9-21)16(23-26-17)18(3,4)20/h7-8,10H,6H2,1-5H3/b22-10+
• InChIKey: OVYBXTPFWMOFAS-LSHDLFTRSA-N
• XLogP: 5.59
• TPSA: 61.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.90
LogP ≤ 5	5.59
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-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66690276) is N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

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

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

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

The InChIKey is OVYBXTPFWMOFAS-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H20ClFN4OS/c1-6-24(5)10-22-14-8-13(19)15(7-11(14)2)25-17-12(9-21)16(23-26-17)18(3,4)20/h7-8,10H,6H2,1-5H3/b22-10+.

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

N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 394.90 g/mol, XLogP of 5.59, 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-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66690276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).