5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

C24H32N4O3S2 — CID 5264119

About 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (PubChem CID 5264119) has the molecular formula C24H32N4O3S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264119
• Molecular Formula: C24H32N4O3S2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.19
• IUPAC Name: 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S
• InChI: InChI=1S/C24H32N4O3S2/c1-5-7-8-17(6-2)15-28-23(30)20(33-24(28)32)13-18-16(3)19(14-25)22(29)26(4)21(18)27-9-11-31-12-10-27/h13,17H,5-12,15H2,1-4H3
• InChIKey: DTCKTJXEENJZIW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	3.82
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 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (CID 5264119) is 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S.

What is the InChIKey of 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The InChIKey is DTCKTJXEENJZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S2/c1-5-7-8-17(6-2)15-28-23(30)20(33-24(28)32)13-18-16(3)19(14-25)22(29)26(4)21(18)27-9-11-31-12-10-27/h13,17H,5-12,15H2,1-4H3.

What are the key properties of 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile has a molecular weight of 488.68 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).