4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide

C22H22BrClN2O2S — CID 19203233

About 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide

4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide (PubChem CID 19203233) has the molecular formula C22H22BrClN2O2S and a molecular weight of 493.85 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19203233
• Molecular Formula: C22H22BrClN2O2S
• Molecular Weight: 493.85 g/mol
• Exact Mass: 492.03
• IUPAC Name: 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
• SMILES: CCc1ccc(OCCCC(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)c(Br)c1
• InChI: InChI=1S/C22H22BrClN2O2S/c1-3-15-9-10-19(18(23)12-15)28-11-5-8-20(27)25-22-26-21(14(2)29-22)16-6-4-7-17(24)13-16/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H,25,26,27)
• InChIKey: ZSGBXEFCFYTZJB-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide (CID 19203233) is 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide is CCc1ccc(OCCCC(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)c(Br)c1.

What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?

The InChIKey is ZSGBXEFCFYTZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S/c1-3-15-9-10-19(18(23)12-15)28-11-5-8-20(27)25-22-26-21(14(2)29-22)16-6-4-7-17(24)13-16/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H,25,26,27).

What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?

4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide has a molecular weight of 493.85 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19203233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).