4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile

C23H28N4O3S2 — CID 5265427

About 4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile

4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 5265427) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 5265427
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: 4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C23H28N4O3S2/c1-3-8-26-20(25-9-4-5-10-25)17(15(2)18(13-24)21(26)28)12-19-22(29)27(23(31)32-19)14-16-7-6-11-30-16/h12,16H,3-11,14H2,1-2H3
• InChIKey: VXOJQXTZYTWIGJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 5265427) is 4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile is CCCn1c(N2CCCC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is VXOJQXTZYTWIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-3-8-26-20(25-9-4-5-10-25)17(15(2)18(13-24)21(26)28)12-19-22(29)27(23(31)32-19)14-16-7-6-11-30-16/h12,16H,3-11,14H2,1-2H3.

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

4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 472.64 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 5265427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).