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

C25H32N4O4S2 — CID 5266874

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

ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 5266874) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 5266874
• Molecular Formula: C25H32N4O4S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.19
• IUPAC Name: ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H32N4O4S2/c1-5-8-11-29-21(27-12-9-17(10-13-27)24(32)33-7-3)18(16(4)19(15-26)22(29)30)14-20-23(31)28(6-2)25(34)35-20/h14,17H,5-13H2,1-4H3
• InChIKey: PLYUAEQIOBZRMT-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.83
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 ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 5266874) is ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is PLYUAEQIOBZRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-5-8-11-29-21(27-12-9-17(10-13-27)24(32)33-7-3)18(16(4)19(15-26)22(29)30)14-20-23(31)28(6-2)25(34)35-20/h14,17H,5-13H2,1-4H3.

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

ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-butyl-5-cyano-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 5266874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).