[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate

C43H41N3O4S4 — CID 58419511

About [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate

[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 58419511) has the molecular formula C43H41N3O4S4 and a molecular weight of 792.09 g/mol. Its IUPAC name is [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

• Compound Name: [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate
• PubChem CID: 58419511
• Molecular Formula: C43H41N3O4S4
• Molecular Weight: 792.09 g/mol
• Exact Mass: 791.20
• IUPAC Name: [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate
• SMILES: CCCCCCN1c2ccccc2CCc2cc(/C=C(\c3ccccc3)c3ccc(/C=c4/s/c(=C5/SC(=S)N(CC)C5=O)n(COC=O)c4=O)s3)ccc21
• InChI: InChI=1S/C43H41N3O4S4/c1-3-5-6-12-23-45-35-16-11-10-15-31(35)18-19-32-24-29(17-21-36(32)45)25-34(30-13-8-7-9-14-30)37-22-20-33(52-37)26-38-40(48)46(27-50-28-47)42(53-38)39-41(49)44(4-2)43(51)54-39/h7-11,13-17,20-22,24-26,28H,3-6,12,18-19,23,27H2,1-2H3/b34-25+,38-26+,42-39+
• InChIKey: HNXBCBWVZHIIRS-ZMPVYJTASA-N
• XLogP: 8.32
• TPSA: 71.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.09
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate?

The IUPAC name of [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate (CID 58419511) is [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate.

What is the SMILES notation for [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate?

The canonical SMILES for [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate is CCCCCCN1c2ccccc2CCc2cc(/C=C(\c3ccccc3)c3ccc(/C=c4/s/c(=C5/SC(=S)N(CC)C5=O)n(COC=O)c4=O)s3)ccc21.

What is the InChIKey of [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate?

The InChIKey is HNXBCBWVZHIIRS-ZMPVYJTASA-N. The full InChI is InChI=1S/C43H41N3O4S4/c1-3-5-6-12-23-45-35-16-11-10-15-31(35)18-19-32-24-29(17-21-36(32)45)25-34(30-13-8-7-9-14-30)37-22-20-33(52-37)26-38-40(48)46(27-50-28-47)42(53-38)39-41(49)44(4-2)43(51)54-39/h7-11,13-17,20-22,24-26,28H,3-6,12,18-19,23,27H2,1-2H3/b34-25+,38-26+,42-39+.

What are the key properties of [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate?

[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 792.09 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 58419511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).