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

C27H32N4O3S2 — CID 18831771

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

1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 18831771) has the molecular formula C27H32N4O3S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• PubChem CID: 18831771
• Molecular Formula: C27H32N4O3S2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.19
• IUPAC Name: 1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• SMILES: CCCCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H32N4O3S2/c1-4-5-14-30-24(29-13-12-20-10-7-6-8-11-20)21(19(2)22(18-28)25(30)32)17-23-26(33)31(27(35)36-23)15-9-16-34-3/h6-8,10-11,17,29H,4-5,9,12-16H2,1-3H3/b23-17+
• InChIKey: IJSUWBSWIFCUPA-HAVVHWLPSA-N
• XLogP: 4.72
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 18831771) is 1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is CCCCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is IJSUWBSWIFCUPA-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H32N4O3S2/c1-4-5-14-30-24(29-13-12-20-10-7-6-8-11-20)21(19(2)22(18-28)25(30)32)17-23-26(33)31(27(35)36-23)15-9-16-34-3/h6-8,10-11,17,29H,4-5,9,12-16H2,1-3H3/b23-17+.

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

1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 524.71 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 18831771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).