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

C23H30N4O2S2 — CID 5265413

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

4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 5265413) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-methyl-2-oxo-5-[(4-oxo-3-pentyl-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-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 5265413
• Molecular Formula: C23H30N4O2S2
• Molecular Weight: 458.65 g/mol
• Exact Mass: 458.18
• IUPAC Name: 4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• SMILES: CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCCC2)SC1=S
• InChI: InChI=1S/C23H30N4O2S2/c1-4-6-7-13-27-22(29)19(31-23(27)30)14-17-16(3)18(15-24)21(28)26(10-5-2)20(17)25-11-8-9-12-25/h14H,4-13H2,1-3H3
• InChIKey: MUNARRWLEHOXQH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.65
LogP ≤ 5	4.43
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': 'Aliphatic_long_chain', '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-pentyl-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-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 5265413) is 4-methyl-2-oxo-5-[(4-oxo-3-pentyl-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-pentyl-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-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile is CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCCC2)SC1=S.

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

The InChIKey is MUNARRWLEHOXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-4-6-7-13-27-22(29)19(31-23(27)30)14-17-16(3)18(15-24)21(28)26(10-5-2)20(17)25-11-8-9-12-25/h14H,4-13H2,1-3H3.

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

4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 458.65 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 5265413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).