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

C29H42N4O3S2 — CID 6318153

About 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(2-ethylhexyl)-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-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6318153) has the molecular formula C29H42N4O3S2 and a molecular weight of 558.81 g/mol. Its IUPAC name is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(2-ethylhexyl)-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-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6318153
• Molecular Formula: C29H42N4O3S2
• Molecular Weight: 558.81 g/mol
• Exact Mass: 558.27
• IUPAC Name: 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CC(C)OC(C)C2)SC1=S
• InChI: InChI=1S/C29H42N4O3S2/c1-7-10-12-22(9-3)18-33-28(35)25(38-29(33)37)14-23-21(6)24(15-30)27(34)32(13-11-8-2)26(23)31-16-19(4)36-20(5)17-31/h14,19-20,22H,7-13,16-18H2,1-6H3/b25-14-
• InChIKey: FKVFBSAOKYUNAJ-QFEZKATASA-N
• XLogP: 5.86
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.81
LogP ≤ 5	5.86
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 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(2-ethylhexyl)-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-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6318153) is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(2-ethylhexyl)-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-(2-ethylhexyl)-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-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CC(C)OC(C)C2)SC1=S.

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

The InChIKey is FKVFBSAOKYUNAJ-QFEZKATASA-N. The full InChI is InChI=1S/C29H42N4O3S2/c1-7-10-12-22(9-3)18-33-28(35)25(38-29(33)37)14-23-21(6)24(15-30)27(34)32(13-11-8-2)26(23)31-16-19(4)36-20(5)17-31/h14,19-20,22H,7-13,16-18H2,1-6H3/b25-14-.

What are the key properties of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(2-ethylhexyl)-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-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 558.81 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6318153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).