1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C29H34N4O3S2 — CID 23430795

About 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 23430795) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 23430795
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CC(C)OC(C)C2)c(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H34N4O3S2/c1-5-6-13-32-26(31-17-19(2)36-20(3)18-31)23(21(4)24(16-30)27(32)34)15-25-28(35)33(29(37)38-25)14-12-22-10-8-7-9-11-22/h7-11,15,19-20H,5-6,12-14,17-18H2,1-4H3/b25-15+
• InChIKey: KZHCKQNURXMOSH-MFKUBSTISA-N
• XLogP: 4.89
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	4.89
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)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 23430795) is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCCCn1c(N2CC(C)OC(C)C2)c(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is KZHCKQNURXMOSH-MFKUBSTISA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-5-6-13-32-26(31-17-19(2)36-20(3)18-31)23(21(4)24(16-30)27(32)34)15-25-28(35)33(29(37)38-25)14-12-22-10-8-7-9-11-22/h7-11,15,19-20H,5-6,12-14,17-18H2,1-4H3/b25-15+.

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

1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 550.75 g/mol, XLogP of 4.89, 8 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)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 23430795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).