3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO3S2 — CID 74830408

About 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 74830408) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 74830408
• Molecular Formula: C21H21NO3S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.10
• IUPAC Name: 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2ccc(C=C3SC(=S)N(C4CCCCC4)C3=O)o2)cc1
• InChI: InChI=1S/C21H21NO3S2/c1-24-16-9-7-14(8-10-16)18-12-11-17(25-18)13-19-20(23)22(21(26)27-19)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3
• InChIKey: GIZPSJJGNYCRQZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 74830408) is 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2ccc(C=C3SC(=S)N(C4CCCCC4)C3=O)o2)cc1.

What is the InChIKey of 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GIZPSJJGNYCRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-24-16-9-7-14(8-10-16)18-12-11-17(25-18)13-19-20(23)22(21(26)27-19)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3.

What are the key properties of 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 74830408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).