2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide

C21H23BrN2O2S — CID 53269143

About 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide

2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 53269143) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 53269143
• Molecular Formula: C21H23BrN2O2S
• Molecular Weight: 447.40 g/mol
• Exact Mass: 446.07
• IUPAC Name: 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCc1ccc(OCC(=O)Nc2nc3ccc(C(C)CC)cc3s2)c(Br)c1
• InChI: InChI=1S/C21H23BrN2O2S/c1-4-13(3)15-7-8-17-19(11-15)27-21(23-17)24-20(25)12-26-18-9-6-14(5-2)10-16(18)22/h6-11,13H,4-5,12H2,1-3H3,(H,23,24,25)
• InChIKey: MMFMZVIQNWTRKV-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.40
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide (CID 53269143) is 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide is CCc1ccc(OCC(=O)Nc2nc3ccc(C(C)CC)cc3s2)c(Br)c1.

What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is MMFMZVIQNWTRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S/c1-4-13(3)15-7-8-17-19(11-15)27-21(23-17)24-20(25)12-26-18-9-6-14(5-2)10-16(18)22/h6-11,13H,4-5,12H2,1-3H3,(H,23,24,25).

What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide?

2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 447.40 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 53269143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).