1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

C19H22N4O3S2 — CID 3359949

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

1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (PubChem CID 3359949) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• PubChem CID: 3359949
• Molecular Formula: C19H22N4O3S2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.11
• IUPAC Name: 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• SMILES: CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCOCC2)SC1=S
• InChI: InChI=1S/C19H22N4O3S2/c1-4-22-16(21-6-8-26-9-7-21)13(12(3)14(11-20)17(22)24)10-15-18(25)23(5-2)19(27)28-15/h10H,4-9H2,1-3H3
• InChIKey: XWFAKHLONYOVJR-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	2.11
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-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (CID 3359949) is 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCOCC2)SC1=S.

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

The InChIKey is XWFAKHLONYOVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-4-22-16(21-6-8-26-9-7-21)13(12(3)14(11-20)17(22)24)10-15-18(25)23(5-2)19(27)28-15/h10H,4-9H2,1-3H3.

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

1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3359949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).