N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide

C22H32N4O6S4 — CID 4756380

About N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide

N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide (PubChem CID 4756380) has the molecular formula C22H32N4O6S4 and a molecular weight of 576.79 g/mol. Its IUPAC name is N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide.

Molecular Properties

• Compound Name: N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
• PubChem CID: 4756380
• Molecular Formula: C22H32N4O6S4
• Molecular Weight: 576.79 g/mol
• Exact Mass: 576.12
• IUPAC Name: N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
• SMILES: CCN(CCO)C(=O)CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)N(CC)CCO)C2=O)SC1=S
• InChI: InChI=1S/C22H32N4O6S4/c1-3-23(11-13-27)15(29)7-5-9-25-19(31)17(35-21(25)33)18-20(32)26(22(34)36-18)10-6-8-16(30)24(4-2)12-14-28/h27-28H,3-14H2,1-2H3
• InChIKey: UEFWPFUPSYQPRO-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.79
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide?

The IUPAC name of N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide (CID 4756380) is N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide.

What is the SMILES notation for N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide?

The canonical SMILES for N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide is CCN(CCO)C(=O)CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)N(CC)CCO)C2=O)SC1=S.

What is the InChIKey of N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide?

The InChIKey is UEFWPFUPSYQPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S4/c1-3-23(11-13-27)15(29)7-5-9-25-19(31)17(35-21(25)33)18-20(32)26(22(34)36-18)10-6-8-16(30)24(4-2)12-14-28/h27-28H,3-14H2,1-2H3.

What are the key properties of N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide?

N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide has a molecular weight of 576.79 g/mol, XLogP of 1.16, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 4756380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).