3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C21H17BrN2O3S — CID 30706380

About 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 30706380) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 30706380
• Molecular Formula: C21H17BrN2O3S
• Molecular Weight: 457.35 g/mol
• Exact Mass: 456.01
• IUPAC Name: 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CCOc1ccc2nc(N(Cc3ccco3)C(=O)c3cccc(Br)c3)sc2c1
• InChI: InChI=1S/C21H17BrN2O3S/c1-2-26-16-8-9-18-19(12-16)28-21(23-18)24(13-17-7-4-10-27-17)20(25)14-5-3-6-15(22)11-14/h3-12H,2,13H2,1H3
• InChIKey: OQYYMFLMYBJXIO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 55.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.35
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 30706380) is 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3ccco3)C(=O)c3cccc(Br)c3)sc2c1.

What is the InChIKey of 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is OQYYMFLMYBJXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c1-2-26-16-8-9-18-19(12-16)28-21(23-18)24(13-17-7-4-10-27-17)20(25)14-5-3-6-15(22)11-14/h3-12H,2,13H2,1H3.

What are the key properties of 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 457.35 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30706380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).