[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate

C23H16ClNO4S3 — CID 50871655

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

[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (PubChem CID 50871655) has the molecular formula C23H16ClNO4S3 and a molecular weight of 502.04 g/mol. Its IUPAC name is [4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 50871655
• Molecular Formula: C23H16ClNO4S3
• Molecular Weight: 502.04 g/mol
• Exact Mass: 500.99
• IUPAC Name: [4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C23H16ClNO4S3/c1-2-28-18-12-14(5-10-17(18)29-22(27)19-4-3-11-31-19)13-20-21(26)25(23(30)32-20)16-8-6-15(24)7-9-16/h3-13H,2H2,1H3/b20-13+
• InChIKey: BOZVLFDFRPRIBG-DEDYPNTBSA-N
• XLogP: 6.43
• TPSA: 55.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	6.43
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-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (CID 50871655) is [4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.

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

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

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

The InChIKey is BOZVLFDFRPRIBG-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H16ClNO4S3/c1-2-28-18-12-14(5-10-17(18)29-22(27)19-4-3-11-31-19)13-20-21(26)25(23(30)32-20)16-8-6-15(24)7-9-16/h3-13H,2H2,1H3/b20-13+.

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

[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate has a molecular weight of 502.04 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 50871655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).