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

C26H28N4O2S2 — CID 6316264

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

6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6316264) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6316264
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: 6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCCCC2)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H28N4O2S2/c1-3-29-23(28-13-9-4-5-10-14-28)20(18(2)21(16-27)24(29)31)15-22-25(32)30(26(33)34-22)17-19-11-7-6-8-12-19/h6-8,11-12,15H,3-5,9-10,13-14,17H2,1-2H3/b22-15-
• InChIKey: ZBSKNENBPDQDRU-JCMHNJIXSA-N
• XLogP: 4.83
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	4.83
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 6316264) is 6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCCCCC2)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is ZBSKNENBPDQDRU-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-3-29-23(28-13-9-4-5-10-14-28)20(18(2)21(16-27)24(29)31)15-22-25(32)30(26(33)34-22)17-19-11-7-6-8-12-19/h6-8,11-12,15H,3-5,9-10,13-14,17H2,1-2H3/b22-15-.

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

6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 492.67 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6316264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).