N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide

C21H15N3O3S2 — CID 44916350

About N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide

N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 44916350) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 44916350
• Molecular Formula: C21H15N3O3S2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.06
• IUPAC Name: N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide
• SMILES: CCOc1ccc2oc(-c3csc(NC(=O)c4ccc5ncsc5c4)n3)cc2c1
• InChI: InChI=1S/C21H15N3O3S2/c1-2-26-14-4-6-17-13(7-14)8-18(27-17)16-10-28-21(23-16)24-20(25)12-3-5-15-19(9-12)29-11-22-15/h3-11H,2H2,1H3,(H,23,24,25)
• InChIKey: ZUCDJYQLKLWLJU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide (CID 44916350) is N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide is CCOc1ccc2oc(-c3csc(NC(=O)c4ccc5ncsc5c4)n3)cc2c1.

What is the InChIKey of N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is ZUCDJYQLKLWLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c1-2-26-14-4-6-17-13(7-14)8-18(27-17)16-10-28-21(23-16)24-20(25)12-3-5-15-19(9-12)29-11-22-15/h3-11H,2H2,1H3,(H,23,24,25).

What are the key properties of N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide?

N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44916350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).