ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate

C29H27N3O6S2 — CID 98176289

About ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate

ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate (PubChem CID 98176289) has the molecular formula C29H27N3O6S2 and a molecular weight of 577.68 g/mol. Its IUPAC name is ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate
• PubChem CID: 98176289
• Molecular Formula: C29H27N3O6S2
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.13
• IUPAC Name: ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCN2C(=O)C[C@@H](N3C(=O)/C(=C/C(C)=C/c4ccccc4)SC3=S)C2=O)cc1
• InChI: InChI=1S/C29H27N3O6S2/c1-3-38-28(37)20-9-11-21(12-10-20)30-24(33)13-14-31-25(34)17-22(26(31)35)32-27(36)23(40-29(32)39)16-18(2)15-19-7-5-4-6-8-19/h4-12,15-16,22H,3,13-14,17H2,1-2H3,(H,30,33)/b18-15+,23-16-/t22-/m1/s1
• InChIKey: AQMNLJMSJMBWEM-NKGNONAJSA-N
• XLogP: 4.17
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate?

The IUPAC name of ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate (CID 98176289) is ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate.

What is the SMILES notation for ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate?

The canonical SMILES for ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN2C(=O)C[C@@H](N3C(=O)/C(=C/C(C)=C/c4ccccc4)SC3=S)C2=O)cc1.

What is the InChIKey of ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate?

The InChIKey is AQMNLJMSJMBWEM-NKGNONAJSA-N. The full InChI is InChI=1S/C29H27N3O6S2/c1-3-38-28(37)20-9-11-21(12-10-20)30-24(33)13-14-31-25(34)17-22(26(31)35)32-27(36)23(40-29(32)39)16-18(2)15-19-7-5-4-6-8-19/h4-12,15-16,22H,3,13-14,17H2,1-2H3,(H,30,33)/b18-15+,23-16-/t22-/m1/s1.

What are the key properties of ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate?

ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate has a molecular weight of 577.68 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(3R)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]benzoate is sourced from PubChem (CID 98176289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).