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

C22H26N4O4S3 — CID 6315621

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

6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 6315621) has the molecular formula C22H26N4O4S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6315621
• Molecular Formula: C22H26N4O4S3
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.11
• IUPAC Name: 6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C22H26N4O4S3/c1-14-16(11-18-21(28)26(22(31)32-18)15-7-10-33(29,30)13-15)19(24(2)20(27)17(14)12-23)25-8-5-3-4-6-9-25/h11,15H,3-10,13H2,1-2H3/b18-11-
• InChIKey: ZAVJUMXMYLWNJA-WQRHYEAKSA-N
• XLogP: 2.33
• TPSA: 103.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 6315621) is 6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N.

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

The InChIKey is ZAVJUMXMYLWNJA-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H26N4O4S3/c1-14-16(11-18-21(28)26(22(31)32-18)15-7-10-33(29,30)13-15)19(24(2)20(27)17(14)12-23)25-8-5-3-4-6-9-25/h11,15H,3-10,13H2,1-2H3/b18-11-.

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

6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 506.68 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-5-[(Z)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6315621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).