ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

C24H19NO4S2 — CID 3390241

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

ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 3390241) has the molecular formula C24H19NO4S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 3390241
• Molecular Formula: C24H19NO4S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.08
• IUPAC Name: ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)c1
• InChI: InChI=1S/C24H19NO4S2/c1-2-28-23(27)18-10-6-9-17(13-18)20-12-11-19(29-20)14-21-22(26)25(24(30)31-21)15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3
• InChIKey: NQBLEYMREKIFSA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 59.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 3390241) is ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)c1.

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

The InChIKey is NQBLEYMREKIFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S2/c1-2-28-23(27)18-10-6-9-17(13-18)20-12-11-19(29-20)14-21-22(26)25(24(30)31-21)15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3.

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

ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 449.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3390241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).