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

C21H26N4O2S3 — CID 3585806

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

1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile (PubChem CID 3585806) has the molecular formula C21H26N4O2S3 and a molecular weight of 462.67 g/mol. Its IUPAC name is 1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile
• PubChem CID: 3585806
• Molecular Formula: C21H26N4O2S3
• Molecular Weight: 462.67 g/mol
• Exact Mass: 462.12
• IUPAC Name: 1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile
• SMILES: CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S
• InChI: InChI=1S/C21H26N4O2S3/c1-4-5-6-7-25-20(27)17(30-21(25)28)12-15-14(2)16(13-22)19(26)23(3)18(15)24-8-10-29-11-9-24/h12H,4-11H2,1-3H3
• InChIKey: KVJCSAGEAQNWOW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 69.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.67
LogP ≤ 5	3.51
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': '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 1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile?

The IUPAC name of 1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile (CID 3585806) is 1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile is CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S.

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

The InChIKey is KVJCSAGEAQNWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S3/c1-4-5-6-7-25-20(27)17(30-21(25)28)12-15-14(2)16(13-22)19(26)23(3)18(15)24-8-10-29-11-9-24/h12H,4-11H2,1-3H3.

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

1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 462.67 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 3585806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).