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

C23H24N2O4S2 — CID 40889982

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

7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide (PubChem CID 40889982) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
• PubChem CID: 40889982
• Molecular Formula: C23H24N2O4S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.12
• IUPAC Name: 7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1cc3cccc(OCC)c3o1)n2CCSC
• InChI: InChI=1S/C23H24N2O4S2/c1-4-27-16-9-10-17-20(14-16)31-23(25(17)11-12-30-3)24-22(26)19-13-15-7-6-8-18(28-5-2)21(15)29-19/h6-10,13-14H,4-5,11-12H2,1-3H3/b24-23-
• InChIKey: VWLZSPPTMFSMCW-VHXPQNKSSA-N
• XLogP: 5.35
• TPSA: 65.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide (CID 40889982) is 7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1cc3cccc(OCC)c3o1)n2CCSC.

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

The InChIKey is VWLZSPPTMFSMCW-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-4-27-16-9-10-17-20(14-16)31-23(25(17)11-12-30-3)24-22(26)19-13-15-7-6-8-18(28-5-2)21(15)29-19/h6-10,13-14H,4-5,11-12H2,1-3H3/b24-23-.

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

7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).