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

C22H17NO6S2 — CID 4253579

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

methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 4253579) has the molecular formula C22H17NO6S2 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 4253579
• Molecular Formula: C22H17NO6S2
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.05
• IUPAC Name: methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(Sc4ccc(C)cc4)o3)C2=O)o1
• InChI: InChI=1S/C22H17NO6S2/c1-13-3-7-16(8-4-13)30-19-10-6-14(29-19)11-18-20(24)23(22(26)31-18)12-15-5-9-17(28-15)21(25)27-2/h3-11H,12H2,1-2H3
• InChIKey: YQQFGODDJOHLJU-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 89.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 4253579) is methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-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-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(Sc4ccc(C)cc4)o3)C2=O)o1.

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

The InChIKey is YQQFGODDJOHLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6S2/c1-13-3-7-16(8-4-13)30-19-10-6-14(29-19)11-18-20(24)23(22(26)31-18)12-15-5-9-17(28-15)21(25)27-2/h3-11H,12H2,1-2H3.

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

methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4253579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).