1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile

C27H38N4O2S2 — CID 6317391

About 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile

1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 6317391) has the molecular formula C27H38N4O2S2 and a molecular weight of 514.76 g/mol. Its IUPAC name is 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 6317391
• Molecular Formula: C27H38N4O2S2
• Molecular Weight: 514.76 g/mol
• Exact Mass: 514.24
• IUPAC Name: 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCC2)SC1=S
• InChI: InChI=1S/C27H38N4O2S2/c1-4-6-8-9-10-11-17-31-26(33)23(35-27(31)34)18-21-20(3)22(19-28)25(32)30(16-7-5-2)24(21)29-14-12-13-15-29/h18H,4-17H2,1-3H3/b23-18-
• InChIKey: WGHUOFUAIGAHSS-NKFKGCMQSA-N
• XLogP: 5.99
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.76
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 6317391) is 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCC2)SC1=S.

What is the InChIKey of 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The InChIKey is WGHUOFUAIGAHSS-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H38N4O2S2/c1-4-6-8-9-10-11-17-31-26(33)23(35-27(31)34)18-21-20(3)22(19-28)25(32)30(16-7-5-2)24(21)29-14-12-13-15-29/h18H,4-17H2,1-3H3/b23-18-.

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

1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 514.76 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 6317391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).