N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide

C21H21N3O4S — CID 55515416

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide (PubChem CID 55515416) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide.

Molecular Properties

• Compound Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
• PubChem CID: 55515416
• Molecular Formula: C21H21N3O4S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.13
• IUPAC Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
• SMILES: CC(=O)Nc1ccc2nc(NC(=O)COc3cccc4c3OC(C)(C)C4)sc2c1
• InChI: InChI=1S/C21H21N3O4S/c1-12(25)22-14-7-8-15-17(9-14)29-20(23-15)24-18(26)11-27-16-6-4-5-13-10-21(2,3)28-19(13)16/h4-9H,10-11H2,1-3H3,(H,22,25)(H,23,24,26)
• InChIKey: GJCJFBHSWMANHR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?

The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide (CID 55515416) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide.

What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?

The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide is CC(=O)Nc1ccc2nc(NC(=O)COc3cccc4c3OC(C)(C)C4)sc2c1.

What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?

The InChIKey is GJCJFBHSWMANHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12(25)22-14-7-8-15-17(9-14)29-20(23-15)24-18(26)11-27-16-6-4-5-13-10-21(2,3)28-19(13)16/h4-9H,10-11H2,1-3H3,(H,22,25)(H,23,24,26).

What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide has a molecular weight of 411.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide is sourced from PubChem (CID 55515416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).