ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate

C22H27N5O5S2 — CID 3352871

About ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate

ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 3352871) has the molecular formula C22H27N5O5S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 3352871
• Molecular Formula: C22H27N5O5S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.15
• IUPAC Name: ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(CCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1
• InChI: InChI=1S/C22H27N5O5S2/c1-5-32-21(30)26-8-6-25(7-9-26)18-15(14(2)16(13-23)19(28)24(18)3)12-17-20(29)27(10-11-31-4)22(33)34-17/h12H,5-11H2,1-4H3
• InChIKey: JYJBLNAYIJZHBQ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 108.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate (CID 3352871) is ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(CCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1.

What is the InChIKey of ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is JYJBLNAYIJZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S2/c1-5-32-21(30)26-8-6-25(7-9-26)18-15(14(2)16(13-23)19(28)24(18)3)12-17-20(29)27(10-11-31-4)22(33)34-17/h12H,5-11H2,1-4H3.

What are the key properties of ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate?

ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-cyano-3-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 3352871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).