butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

C26H23NO4S2 — CID 124650608

About butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 124650608) has the molecular formula C26H23NO4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 124650608
• Molecular Formula: C26H23NO4S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.11
• IUPAC Name: butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1
• InChI: InChI=1S/C26H23NO4S2/c1-2-3-15-30-25(29)20-11-9-19(10-12-20)22-14-13-21(31-22)16-23-24(28)27(26(32)33-23)17-18-7-5-4-6-8-18/h4-14,16H,2-3,15,17H2,1H3/b23-16-
• InChIKey: PWUBKNMCPUNVCD-KQWNVCNZSA-N
• XLogP: 6.30
• TPSA: 59.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 124650608) is butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1.

What is the InChIKey of butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The InChIKey is PWUBKNMCPUNVCD-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H23NO4S2/c1-2-3-15-30-25(29)20-11-9-19(10-12-20)22-14-13-21(31-22)16-23-24(28)27(26(32)33-23)17-18-7-5-4-6-8-18/h4-14,16H,2-3,15,17H2,1H3/b23-16-.

What are the key properties of butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 477.61 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 124650608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).