5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile

C23H28N4O4S3 — CID 5265401

About 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile

5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile (PubChem CID 5265401) has the molecular formula C23H28N4O4S3 and a molecular weight of 520.70 g/mol. Its IUPAC name is 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
• PubChem CID: 5265401
• Molecular Formula: C23H28N4O4S3
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.13
• IUPAC Name: 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCCC2)c(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C23H28N4O4S3/c1-3-8-26-20(25-9-5-4-6-10-25)17(15(2)18(13-24)21(26)28)12-19-22(29)27(23(32)33-19)16-7-11-34(30,31)14-16/h12,16H,3-11,14H2,1-2H3
• InChIKey: IKVLINOLTHENLN-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 103.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	2.82
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 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile (CID 5265401) is 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCCCC2)c(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is IKVLINOLTHENLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S3/c1-3-8-26-20(25-9-5-4-6-10-25)17(15(2)18(13-24)21(26)28)12-19-22(29)27(23(32)33-19)16-7-11-34(30,31)14-16/h12,16H,3-11,14H2,1-2H3.

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

5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile has a molecular weight of 520.70 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5265401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).