methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C27H22ClFN2O8S — CID 126390062

About methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126390062) has the molecular formula C27H22ClFN2O8S and a molecular weight of 589.00 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126390062
• Molecular Formula: C27H22ClFN2O8S
• Molecular Weight: 589.00 g/mol
• Exact Mass: 588.08
• IUPAC Name: methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H22ClFN2O8S/c1-3-37-21-11-15(10-19(28)24(21)38-14-23(32)30-17-6-4-16(29)5-7-17)12-22-25(33)31(27(35)40-22)13-18-8-9-20(39-18)26(34)36-2/h4-12H,3,13-14H2,1-2H3,(H,30,32)/b22-12+
• InChIKey: KXYQNBWBWLUDCB-WSDLNYQXSA-N
• XLogP: 5.51
• TPSA: 124.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.00
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126390062) is methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The InChIKey is KXYQNBWBWLUDCB-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H22ClFN2O8S/c1-3-37-21-11-15(10-19(28)24(21)38-14-23(32)30-17-6-4-16(29)5-7-17)12-22-25(33)31(27(35)40-22)13-18-8-9-20(39-18)26(34)36-2/h4-12H,3,13-14H2,1-2H3,(H,30,32)/b22-12+.

What are the key properties of methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 589.00 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126390062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).