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

C26H32N4O4S2 — CID 6316082

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

ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 6316082) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 6316082
• Molecular Formula: C26H32N4O4S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.19
• IUPAC Name: ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1
• InChI: InChI=1S/C26H32N4O4S2/c1-4-29-22(28-12-10-17(11-13-28)25(33)34-5-2)19(16(3)20(15-27)23(29)31)14-21-24(32)30(26(35)36-21)18-8-6-7-9-18/h14,17-18H,4-13H2,1-3H3/b21-14-
• InChIKey: QWQCYMFATSQZJS-STZFKDTASA-N
• XLogP: 3.97
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	3.97
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-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 6316082) is ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1.

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

The InChIKey is QWQCYMFATSQZJS-STZFKDTASA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-4-29-22(28-12-10-17(11-13-28)25(33)34-5-2)19(16(3)20(15-27)23(29)31)14-21-24(32)30(26(35)36-21)18-8-6-7-9-18/h14,17-18H,4-13H2,1-3H3/b21-14-.

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

ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-cyano-3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 6316082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).