ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate

C26H34N6O8S4 — CID 6201312

About ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 6201312) has the molecular formula C26H34N6O8S4 and a molecular weight of 686.86 g/mol. Its IUPAC name is ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 6201312
• Molecular Formula: C26H34N6O8S4
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.13
• IUPAC Name: ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)N4CCN(C(=O)OCC)CC4)C3=O)SC2=S)CC1
• InChI: InChI=1S/C26H34N6O8S4/c1-3-39-23(37)29-13-9-27(10-14-29)17(33)5-7-31-21(35)19(43-25(31)41)20-22(36)32(26(42)44-20)8-6-18(34)28-11-15-30(16-12-28)24(38)40-4-2/h3-16H2,1-2H3/b20-19+
• InChIKey: LRHKLUXJOIFLES-FMQUCBEESA-N
• XLogP: 1.30
• TPSA: 140.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	0
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-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate (CID 6201312) is ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)N4CCN(C(=O)OCC)CC4)C3=O)SC2=S)CC1.

What is the InChIKey of ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is LRHKLUXJOIFLES-FMQUCBEESA-N. The full InChI is InChI=1S/C26H34N6O8S4/c1-3-39-23(37)29-13-9-27(10-14-29)17(33)5-7-31-21(35)19(43-25(31)41)20-22(36)32(26(42)44-20)8-6-18(34)28-11-15-30(16-12-28)24(38)40-4-2/h3-16H2,1-2H3/b20-19+.

What are the key properties of ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 686.86 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 6201312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).