N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

C24H18BrN3O3S — CID 40890007

About N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 40890007) has the molecular formula C24H18BrN3O3S and a molecular weight of 508.40 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 40890007
• Molecular Formula: C24H18BrN3O3S
• Molecular Weight: 508.40 g/mol
• Exact Mass: 507.03
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: CCOc1cccc2cc(C(=O)N(Cc3cccnc3)c3nc4ccc(Br)cc4s3)oc12
• InChI: InChI=1S/C24H18BrN3O3S/c1-2-30-19-7-3-6-16-11-20(31-22(16)19)23(29)28(14-15-5-4-10-26-13-15)24-27-18-9-8-17(25)12-21(18)32-24/h3-13H,2,14H2,1H3
• InChIKey: FZGTXYHRPANHLD-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 40890007) is N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is CCOc1cccc2cc(C(=O)N(Cc3cccnc3)c3nc4ccc(Br)cc4s3)oc12.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is FZGTXYHRPANHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O3S/c1-2-30-19-7-3-6-16-11-20(31-22(16)19)23(29)28(14-15-5-4-10-26-13-15)24-27-18-9-8-17(25)12-21(18)32-24/h3-13H,2,14H2,1H3.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 508.40 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40890007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).