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

C26H23NO5S2 — CID 126340950

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

butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126340950) has the molecular formula C26H23NO5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126340950
• Molecular Formula: C26H23NO5S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.10
• IUPAC Name: butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccccc4OC)C3=O)o2)cc1
• InChI: InChI=1S/C26H23NO5S2/c1-3-4-15-31-25(29)18-11-9-17(10-12-18)21-14-13-19(32-21)16-23-24(28)27(26(33)34-23)20-7-5-6-8-22(20)30-2/h5-14,16H,3-4,15H2,1-2H3/b23-16+
• InChIKey: XSNMKDZRSFITPA-XQNSMLJCSA-N
• XLogP: 6.32
• TPSA: 68.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126340950) is butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccccc4OC)C3=O)o2)cc1.

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

The InChIKey is XSNMKDZRSFITPA-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H23NO5S2/c1-3-4-15-31-25(29)18-11-9-17(10-12-18)21-14-13-19(32-21)16-23-24(28)27(26(33)34-23)20-7-5-6-8-22(20)30-2/h5-14,16H,3-4,15H2,1-2H3/b23-16+.

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

butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 493.61 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126340950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).