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

C18H20N4O2S2 — CID 5264678

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

1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 5264678) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 5264678
• Molecular Formula: C18H20N4O2S2
• Molecular Weight: 388.52 g/mol
• Exact Mass: 388.10
• IUPAC Name: 1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCC2)c(C=C2SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C18H20N4O2S2/c1-4-22-15(21-7-5-6-8-21)12(11(2)13(10-19)16(22)23)9-14-17(24)20(3)18(25)26-14/h9H,4-8H2,1-3H3
• InChIKey: NJDSBAATVSXWFH-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.52
LogP ≤ 5	2.48
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 1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 5264678) is 1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

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

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

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

The InChIKey is NJDSBAATVSXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-4-22-15(21-7-5-6-8-21)12(11(2)13(10-19)16(22)23)9-14-17(24)20(3)18(25)26-14/h9H,4-8H2,1-3H3.

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

1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 388.52 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 5264678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).