methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate

C27H24N2O9S — CID 4298427

About methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 4298427) has the molecular formula C27H24N2O9S and a molecular weight of 552.56 g/mol. Its IUPAC name is methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
• PubChem CID: 4298427
• Molecular Formula: C27H24N2O9S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.12
• IUPAC Name: methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COc2ccc(C=C3SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)cc2OC)o1
• InChI: InChI=1S/C27H24N2O9S/c1-34-18-7-5-17(6-8-18)28-24(30)14-29-25(31)23(39-27(29)33)13-16-4-10-20(22(12-16)35-2)37-15-19-9-11-21(38-19)26(32)36-3/h4-13H,14-15H2,1-3H3,(H,28,30)
• InChIKey: UADSVJPVRJTYAK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate (CID 4298427) is methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=C3SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)cc2OC)o1.

What is the InChIKey of methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The InChIKey is UADSVJPVRJTYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O9S/c1-34-18-7-5-17(6-8-18)28-24(30)14-29-25(31)23(39-27(29)33)13-16-4-10-20(22(12-16)35-2)37-15-19-9-11-21(38-19)26(32)36-3/h4-13H,14-15H2,1-3H3,(H,28,30).

What are the key properties of methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 552.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-methoxy-4-[[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 4298427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).