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

C21H20ClNO6S — CID 4587456

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

methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 4587456) has the molecular formula C21H20ClNO6S and a molecular weight of 449.91 g/mol. Its IUPAC name is methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 4587456
• Molecular Formula: C21H20ClNO6S
• Molecular Weight: 449.91 g/mol
• Exact Mass: 449.07
• IUPAC Name: methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: CCC(C)Oc1ccc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl
• InChI: InChI=1S/C21H20ClNO6S/c1-4-12(2)28-16-7-5-13(9-15(16)22)10-18-19(24)23(21(26)30-18)11-14-6-8-17(29-14)20(25)27-3/h5-10,12H,4,11H2,1-3H3
• InChIKey: OHDIZGOMQCQSBQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 86.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.91
LogP ≤ 5	5.13
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-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 4587456) is methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is CCC(C)Oc1ccc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl.

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

The InChIKey is OHDIZGOMQCQSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S/c1-4-12(2)28-16-7-5-13(9-15(16)22)10-18-19(24)23(21(26)30-18)11-14-6-8-17(29-14)20(25)27-3/h5-10,12H,4,11H2,1-3H3.

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

methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 449.91 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4587456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).