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

C28H38N4O4S2 — CID 6316080

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

ethyl 1-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 6316080) has the molecular formula C28H38N4O4S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is ethyl 1-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-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-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 6316080
• Molecular Formula: C28H38N4O4S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.23
• IUPAC Name: ethyl 1-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S
• InChI: InChI=1S/C28H38N4O4S2/c1-5-8-9-10-11-14-32-26(34)23(38-28(32)37)17-21-19(4)22(18-29)25(33)31(6-2)24(21)30-15-12-20(13-16-30)27(35)36-7-3/h17,20H,5-16H2,1-4H3/b23-17-
• InChIKey: UVLNXPJOIUNBKN-QJOMJCCJSA-N
• XLogP: 5.00
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	5.00
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': 'Aliphatic_long_chain', '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-3-[(Z)-(3-heptyl-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-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 6316080) is ethyl 1-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-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-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-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-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCCCCCCN1C(=O)/C(=C/c2c(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-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is UVLNXPJOIUNBKN-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H38N4O4S2/c1-5-8-9-10-11-14-32-26(34)23(38-28(32)37)17-21-19(4)22(18-29)25(33)31(6-2)24(21)30-15-12-20(13-16-30)27(35)36-7-3/h17,20H,5-16H2,1-4H3/b23-17-.

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

ethyl 1-[5-cyano-1-ethyl-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 558.77 g/mol, XLogP of 5.00, 11 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-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 6316080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).