ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate

C24H28N4O4S2 — CID 5265050

About ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 5265050) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 5265050
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate
• SMILES: C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S
• InChI: InChI=1S/C24H28N4O4S2/c1-5-10-28-22(30)19(34-24(28)33)13-17-15(4)18(14-25)21(29)27(6-2)20(17)26-11-8-16(9-12-26)23(31)32-7-3/h5,13,16H,1,6-12H2,2-4H3
• InChIKey: YICTVBVQWPQVGN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.21
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': 'isolated_alkene', '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 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate (CID 5265050) is ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate is C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S.

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

The InChIKey is YICTVBVQWPQVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-5-10-28-22(30)19(34-24(28)33)13-17-15(4)18(14-25)21(29)27(6-2)20(17)26-11-8-16(9-12-26)23(31)32-7-3/h5,13,16H,1,6-12H2,2-4H3.

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

ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 5265050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).