[2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate

C24H19NO5S3 — CID 2287559

About [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 2287559) has the molecular formula C24H19NO5S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 2287559
• Molecular Formula: C24H19NO5S3
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.04
• IUPAC Name: [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C24H19NO5S3/c1-3-29-19-13-15(6-11-18(19)30-23(27)20-5-4-12-32-20)14-21-22(26)25(24(31)33-21)16-7-9-17(28-2)10-8-16/h4-14H,3H2,1-2H3/b21-14+
• InChIKey: MAZKHJXLFVIXTI-KGENOOAVSA-N
• XLogP: 5.78
• TPSA: 65.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate (CID 2287559) is [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate.

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

The canonical SMILES for [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate is CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OC(=O)c1cccs1.

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

The InChIKey is MAZKHJXLFVIXTI-KGENOOAVSA-N. The full InChI is InChI=1S/C24H19NO5S3/c1-3-29-19-13-15(6-11-18(19)30-23(27)20-5-4-12-32-20)14-21-22(26)25(24(31)33-21)16-7-9-17(28-2)10-8-16/h4-14H,3H2,1-2H3/b21-14+.

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

[2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2287559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).