2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C19H19NO7S — CID 8740947

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8740947) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

• Compound Name: 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
• PubChem CID: 8740947
• Molecular Formula: C19H19NO7S
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.09
• IUPAC Name: 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
• SMILES: CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)Cc1coc2cc(O)ccc12
• InChI: InChI=1S/C19H19NO7S/c1-2-25-19(24)9-17-20(16(22)11-28-17)5-6-26-18(23)7-12-10-27-15-8-13(21)3-4-14(12)15/h3-4,8-10,21H,2,5-7,11H2,1H3/b17-9-
• InChIKey: XXGBLVUWZRIVIO-MFOYZWKCSA-N
• XLogP: 2.20
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate?

The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8740947) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate?

The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)Cc1coc2cc(O)ccc12.

What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate?

The InChIKey is XXGBLVUWZRIVIO-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-2-25-19(24)9-17-20(16(22)11-28-17)5-6-26-18(23)7-12-10-27-15-8-13(21)3-4-14(12)15/h3-4,8-10,21H,2,5-7,11H2,1H3/b17-9-.

What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate?

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 405.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8740947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).