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

C28H38N4O5S2 — CID 23430579

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

ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 23430579) has the molecular formula C28H38N4O5S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 23430579
• Molecular Formula: C28H38N4O5S2
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.23
• IUPAC Name: ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCCn1c(N2CCCC(C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H38N4O5S2/c1-5-8-13-31-24(30-12-9-11-20(18-30)27(35)37-7-3)21(19(4)22(17-29)25(31)33)16-23-26(34)32(28(38)39-23)14-10-15-36-6-2/h16,20H,5-15,18H2,1-4H3/b23-16+
• InChIKey: ZLHDRCVLCXKTQJ-XQNSMLJCSA-N
• XLogP: 4.24
• TPSA: 104.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate (CID 23430579) is ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

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

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

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

The InChIKey is ZLHDRCVLCXKTQJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H38N4O5S2/c1-5-8-13-31-24(30-12-9-11-20(18-30)27(35)37-7-3)21(19(4)22(17-29)25(31)33)16-23-26(34)32(28(38)39-23)14-10-15-36-6-2/h16,20H,5-15,18H2,1-4H3/b23-16+.

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

ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 574.77 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 23430579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).