methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C26H31NO5S2 — CID 143248383

About methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 143248383) has the molecular formula C26H31NO5S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 143248383
• Molecular Formula: C26H31NO5S2
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.16
• IUPAC Name: methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCCOCCCCCCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)SC1=S
• InChI: InChI=1S/C26H31NO5S2/c1-3-16-31-17-8-6-4-5-7-15-27-24(28)23(34-26(27)33)18-21-13-14-22(32-21)19-9-11-20(12-10-19)25(29)30-2/h9-14,18H,3-8,15-17H2,1-2H3/b23-18+
• InChIKey: WEGFVSDOYIJDLK-PTGBLXJZSA-N
• XLogP: 6.31
• TPSA: 68.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	6.31
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 methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 143248383) is methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCCOCCCCCCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)SC1=S.

What is the InChIKey of methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is WEGFVSDOYIJDLK-PTGBLXJZSA-N. The full InChI is InChI=1S/C26H31NO5S2/c1-3-16-31-17-8-6-4-5-7-15-27-24(28)23(34-26(27)33)18-21-13-14-22(32-21)19-9-11-20(12-10-19)25(29)30-2/h9-14,18H,3-8,15-17H2,1-2H3/b23-18+.

What are the key properties of methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 501.67 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 143248383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).