5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C29H42N4O4S4 — CID 4756471

About 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4756471) has the molecular formula C29H42N4O4S4 and a molecular weight of 638.95 g/mol. Its IUPAC name is 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4756471
• Molecular Formula: C29H42N4O4S4
• Molecular Weight: 638.95 g/mol
• Exact Mass: 638.21
• IUPAC Name: 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C(CCCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)N3CCCCC3)C2=O)SC1=S)N1CCCCC1
• InChI: InChI=1S/C29H42N4O4S4/c34-22(30-16-8-4-9-17-30)14-6-1-2-12-20-32-26(36)24(40-28(32)38)25-27(37)33(29(39)41-25)21-13-3-7-15-23(35)31-18-10-5-11-19-31/h1-21H2
• InChIKey: KHFNFAVTRCTNBB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 81.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.95
LogP ≤ 5	5.45
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': 'Aliphatic_long_chain', '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 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4756471) is 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)N3CCCCC3)C2=O)SC1=S)N1CCCCC1.

What is the InChIKey of 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KHFNFAVTRCTNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4S4/c34-22(30-16-8-4-9-17-30)14-6-1-2-12-20-32-26(36)24(40-28(32)38)25-27(37)33(29(39)41-25)21-13-3-7-15-23(35)31-18-10-5-11-19-31/h1-21H2.

What are the key properties of 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 638.95 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-oxo-3-(6-oxo-6-piperidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-(7-oxo-7-piperidin-1-ylheptyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4756471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).