3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H36N4O4S4 — CID 4756258

About 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4756258) has the molecular formula C26H36N4O4S4 and a molecular weight of 596.87 g/mol. Its IUPAC name is 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4756258
• Molecular Formula: C26H36N4O4S4
• Molecular Weight: 596.87 g/mol
• Exact Mass: 596.16
• IUPAC Name: 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1CCN(C(=O)CCCN2C(=O)C(=C3SC(=S)N(CCCC(=O)N4CCC(C)CC4)C3=O)SC2=S)CC1
• InChI: InChI=1S/C26H36N4O4S4/c1-17-7-13-27(14-8-17)19(31)5-3-11-29-23(33)21(37-25(29)35)22-24(34)30(26(36)38-22)12-4-6-20(32)28-15-9-18(2)10-16-28/h17-18H,3-16H2,1-2H3
• InChIKey: HXBZYIDCGUGZKO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 81.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.87
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4756258) is 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CCN(C(=O)CCCN2C(=O)C(=C3SC(=S)N(CCCC(=O)N4CCC(C)CC4)C3=O)SC2=S)CC1.

What is the InChIKey of 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HXBZYIDCGUGZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S4/c1-17-7-13-27(14-8-17)19(31)5-3-11-29-23(33)21(37-25(29)35)22-24(34)30(26(36)38-22)12-4-6-20(32)28-15-9-18(2)10-16-28/h17-18H,3-16H2,1-2H3.

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

3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 596.87 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-5-[3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4756258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).