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

C20H19ClF2N4OS — CID 67079376

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

N'-[2-chloro-4-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 67079376) has the molecular formula C20H19ClF2N4OS and a molecular weight of 436.92 g/mol. Its IUPAC name is N'-[2-chloro-4-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[2-chloro-4-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 67079376
• Molecular Formula: C20H19ClF2N4OS
• Molecular Weight: 436.92 g/mol
• Exact Mass: 436.09
• IUPAC Name: N'-[2-chloro-4-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3ccc(F)cc3F)ns2)cc1Cl
• InChI: InChI=1S/C20H19ClF2N4OS/c1-4-27(3)11-24-17-7-12(2)18(10-15(17)21)28-20-25-19(26-29-20)8-13-5-6-14(22)9-16(13)23/h5-7,9-11H,4,8H2,1-3H3/b24-11+
• InChIKey: BXSFBBBOQYIXMP-BHGWPJFGSA-N
• XLogP: 5.77
• 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	436.92
LogP ≤ 5	5.77
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-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[2-chloro-4-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 67079376) is N'-[2-chloro-4-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

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

The canonical SMILES for N'-[2-chloro-4-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3ccc(F)cc3F)ns2)cc1Cl.

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

The InChIKey is BXSFBBBOQYIXMP-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H19ClF2N4OS/c1-4-27(3)11-24-17-7-12(2)18(10-15(17)21)28-20-25-19(26-29-20)8-13-5-6-14(22)9-16(13)23/h5-7,9-11H,4,8H2,1-3H3/b24-11+.

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

N'-[2-chloro-4-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 436.92 g/mol, XLogP of 5.77, 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-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 67079376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).