[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

C24H19NO5S2 — CID 1310305

About [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 1310305) has the molecular formula C24H19NO5S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
• PubChem CID: 1310305
• Molecular Formula: C24H19NO5S2
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.07
• IUPAC Name: [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
• SMILES: CCc1ccc(N2C(=O)C(=Cc3ccc(OC(=O)c4ccco4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C24H19NO5S2/c1-3-15-6-9-17(10-7-15)25-22(26)21(32-24(25)31)14-16-8-11-18(20(13-16)28-2)30-23(27)19-5-4-12-29-19/h4-14H,3H2,1-2H3
• InChIKey: ASLCPOPWARLAIU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 68.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.48
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The IUPAC name of [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 1310305) is [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

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

The canonical SMILES for [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is CCc1ccc(N2C(=O)C(=Cc3ccc(OC(=O)c4ccco4)c(OC)c3)SC2=S)cc1.

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

The InChIKey is ASLCPOPWARLAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5S2/c1-3-15-6-9-17(10-7-15)25-22(26)21(32-24(25)31)14-16-8-11-18(20(13-16)28-2)30-23(27)19-5-4-12-29-19/h4-14H,3H2,1-2H3.

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

[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 1310305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).