1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C26H36N4O4S2 — CID 6318192

About 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6318192) has the molecular formula C26H36N4O4S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6318192
• Molecular Formula: C26H36N4O4S2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.22
• IUPAC Name: 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CC(C)OC(C)C2)c(/C=C2\SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H36N4O4S2/c1-6-8-10-29-23(28-15-17(3)34-18(4)16-28)20(19(5)21(14-27)24(29)31)13-22-25(32)30(26(35)36-22)11-9-12-33-7-2/h13,17-18H,6-12,15-16H2,1-5H3/b22-13-
• InChIKey: IZYRLOPBSIFCDE-XKZIYDEJSA-N
• XLogP: 4.07
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6318192) is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CC(C)OC(C)C2)c(/C=C2\SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is IZYRLOPBSIFCDE-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H36N4O4S2/c1-6-8-10-29-23(28-15-17(3)34-18(4)16-28)20(19(5)21(14-27)24(29)31)13-22-25(32)30(26(35)36-22)11-9-12-33-7-2/h13,17-18H,6-12,15-16H2,1-5H3/b22-13-.

What are the key properties of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 532.73 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6318192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).