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

C27H36N4O4S2 — CID 5266864

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

ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 5266864) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 5266864
• Molecular Formula: C27H36N4O4S2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.22
• IUPAC Name: ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCCn1c(N2CCCC(C(=O)OCC)C2)c(C=C2SC(=S)N(C(C)CC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H36N4O4S2/c1-6-9-13-30-23(29-12-10-11-19(16-29)26(34)35-8-3)20(18(5)21(15-28)24(30)32)14-22-25(33)31(17(4)7-2)27(36)37-22/h14,17,19H,6-13,16H2,1-5H3
• InChIKey: GJDKMEUEMRFNML-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	4.61
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-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate (CID 5266864) is ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate is CCCCn1c(N2CCCC(C(=O)OCC)C2)c(C=C2SC(=S)N(C(C)CC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is GJDKMEUEMRFNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-6-9-13-30-23(29-12-10-11-19(16-29)26(34)35-8-3)20(18(5)21(15-28)24(30)32)14-22-25(33)31(17(4)7-2)27(36)37-22/h14,17,19H,6-13,16H2,1-5H3.

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

ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 544.74 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-5-cyano-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 5266864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).