ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate

C32H32N4O8S4 — CID 3828768

About ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate

ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate (PubChem CID 3828768) has the molecular formula C32H32N4O8S4 and a molecular weight of 728.90 g/mol. Its IUPAC name is ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
• PubChem CID: 3828768
• Molecular Formula: C32H32N4O8S4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.11
• IUPAC Name: ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)C(=C3SC(=S)N(CCCC(=O)Nc4ccc(C(=O)OCC)cc4)C3=O)SC2=S)cc1
• InChI: InChI=1S/C32H32N4O8S4/c1-3-43-29(41)19-9-13-21(14-10-19)33-23(37)7-5-17-35-27(39)25(47-31(35)45)26-28(40)36(32(46)48-26)18-6-8-24(38)34-22-15-11-20(12-16-22)30(42)44-4-2/h9-16H,3-8,17-18H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: OHCMLYLRCPHDHG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate?

The IUPAC name of ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate (CID 3828768) is ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)C(=C3SC(=S)N(CCCC(=O)Nc4ccc(C(=O)OCC)cc4)C3=O)SC2=S)cc1.

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

The InChIKey is OHCMLYLRCPHDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O8S4/c1-3-43-29(41)19-9-13-21(14-10-19)33-23(37)7-5-17-35-27(39)25(47-31(35)45)26-28(40)36(32(46)48-26)18-6-8-24(38)34-22-15-11-20(12-16-22)30(42)44-4-2/h9-16H,3-8,17-18H2,1-2H3,(H,33,37)(H,34,38).

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

ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate has a molecular weight of 728.90 g/mol, XLogP of 5.11, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate is sourced from PubChem (CID 3828768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).