methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C21H13Cl2NO6S — CID 4045144

About methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 4045144) has the molecular formula C21H13Cl2NO6S and a molecular weight of 478.31 g/mol. Its IUPAC name is methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 4045144
• Molecular Formula: C21H13Cl2NO6S
• Molecular Weight: 478.31 g/mol
• Exact Mass: 476.98
• IUPAC Name: methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)o1
• InChI: InChI=1S/C21H13Cl2NO6S/c1-28-20(26)17-7-4-13(30-17)10-24-19(25)18(31-21(24)27)9-12-3-6-16(29-12)11-2-5-14(22)15(23)8-11/h2-9H,10H2,1H3
• InChIKey: URDPMRABYLPWGN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 89.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.31
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 4045144) is methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)o1.

What is the InChIKey of methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The InChIKey is URDPMRABYLPWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO6S/c1-28-20(26)17-7-4-13(30-17)10-24-19(25)18(31-21(24)27)9-12-3-6-16(29-12)11-2-5-14(22)15(23)8-11/h2-9H,10H2,1H3.

What are the key properties of methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 478.31 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4045144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).