2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C19H18FNO6S — CID 8950457

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8950457) has the molecular formula C19H18FNO6S and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 8950457
• Molecular Formula: C19H18FNO6S
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.08
• IUPAC Name: 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1oc2ccc(F)cc2c1C
• InChI: InChI=1S/C19H18FNO6S/c1-3-25-17(23)9-16-21(15(22)10-28-16)6-7-26-19(24)18-11(2)13-8-12(20)4-5-14(13)27-18/h4-5,8-9H,3,6-7,10H2,1-2H3/b16-9-
• InChIKey: MLOWVCGGUHJEII-SXGWCWSVSA-N
• XLogP: 3.02
• TPSA: 86.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8950457) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1oc2ccc(F)cc2c1C.

What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is MLOWVCGGUHJEII-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H18FNO6S/c1-3-25-17(23)9-16-21(15(22)10-28-16)6-7-26-19(24)18-11(2)13-8-12(20)4-5-14(13)27-18/h4-5,8-9H,3,6-7,10H2,1-2H3/b16-9-.

What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8950457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).