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

C22H22N4O3S2 — CID 5264697

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

1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 5264697) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 5264697
• Molecular Formula: C22H22N4O3S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.11
• IUPAC Name: 1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCC2)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C22H22N4O3S2/c1-3-25-19(24-8-4-5-9-24)16(14(2)17(12-23)20(25)27)11-18-21(28)26(22(30)31-18)13-15-7-6-10-29-15/h6-7,10-11H,3-5,8-9,13H2,1-2H3
• InChIKey: NTLHODUIZGUEDX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 82.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.64
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 1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 5264697) is 1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is CCn1c(N2CCCC2)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is NTLHODUIZGUEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-3-25-19(24-8-4-5-9-24)16(14(2)17(12-23)20(25)27)11-18-21(28)26(22(30)31-18)13-15-7-6-10-29-15/h6-7,10-11H,3-5,8-9,13H2,1-2H3.

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

1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 454.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 5264697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).