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

C21H26N4O4S2 — CID 6316337

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

5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 6316337) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 6316337
• Molecular Formula: C21H26N4O4S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.14
• IUPAC Name: 5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCOCC2)c(/C=C2\SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C21H26N4O4S2/c1-4-5-24-18(23-6-10-29-11-7-23)15(14(2)16(13-22)19(24)26)12-17-20(27)25(8-9-28-3)21(30)31-17/h12H,4-11H2,1-3H3/b17-12-
• InChIKey: VQEZFNOMWFUQNP-ATVHPVEESA-N
• XLogP: 2.12
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile (CID 6316337) is 5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCOCC2)c(/C=C2\SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is VQEZFNOMWFUQNP-ATVHPVEESA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-4-5-24-18(23-6-10-29-11-7-23)15(14(2)16(13-22)19(24)26)12-17-20(27)25(8-9-28-3)21(30)31-17/h12H,4-11H2,1-3H3/b17-12-.

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

5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 462.60 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6316337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).