7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide

C24H26N2O4S — CID 40889961

About 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide

7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide (PubChem CID 40889961) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
• PubChem CID: 40889961
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
• SMILES: CCOCCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C24H26N2O4S/c1-5-28-11-10-26-18-12-15(3)16(4)13-21(18)31-24(26)25-23(27)20-14-17-8-7-9-19(29-6-2)22(17)30-20/h7-9,12-14H,5-6,10-11H2,1-4H3/b25-24-
• InChIKey: MXWFTLVGBAXTTL-IZHYLOQSSA-N
• XLogP: 5.24
• TPSA: 65.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide?

The IUPAC name of 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide (CID 40889961) is 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide?

The canonical SMILES for 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide is CCOCCn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(C)c(C)cc21.

What is the InChIKey of 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide?

The InChIKey is MXWFTLVGBAXTTL-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-5-28-11-10-26-18-12-15(3)16(4)13-21(18)31-24(26)25-23(27)20-14-17-8-7-9-19(29-6-2)22(17)30-20/h7-9,12-14H,5-6,10-11H2,1-4H3/b25-24-.

What are the key properties of 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide?

7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).