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

C25H34N4O3S2 — CID 6318147

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

1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6318147) has the molecular formula C25H34N4O3S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6318147
• Molecular Formula: C25H34N4O3S2
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.21
• IUPAC Name: 1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CC(C)OC(C)C2)SC1=S
• InChI: InChI=1S/C25H34N4O3S2/c1-6-8-10-28-22(27-14-16(3)32-17(4)15-27)19(18(5)20(13-26)23(28)30)12-21-24(31)29(11-9-7-2)25(33)34-21/h12,16-17H,6-11,14-15H2,1-5H3/b21-12-
• InChIKey: BSTGQMGDHNUPLG-MTJSOVHGSA-N
• XLogP: 4.44
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	4.44
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-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 6318147) is 1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile is CCCCN1C(=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-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is BSTGQMGDHNUPLG-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H34N4O3S2/c1-6-8-10-28-22(27-14-16(3)32-17(4)15-27)19(18(5)20(13-26)23(28)30)12-21-24(31)29(11-9-7-2)25(33)34-21/h12,16-17H,6-11,14-15H2,1-5H3/b21-12-.

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

1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 502.71 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6318147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).