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

C35H52N4O4S2 — CID 6317878

About ethyl 1-[1-butyl-5-cyano-3-[(Z)-(3-dodecyl-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-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 6317878) has the molecular formula C35H52N4O4S2 and a molecular weight of 656.96 g/mol. Its IUPAC name is ethyl 1-[1-butyl-5-cyano-3-[(Z)-(3-dodecyl-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-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 6317878
• Molecular Formula: C35H52N4O4S2
• Molecular Weight: 656.96 g/mol
• Exact Mass: 656.34
• IUPAC Name: ethyl 1-[1-butyl-5-cyano-3-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCC(C(=O)OCC)C2)SC1=S
• InChI: InChI=1S/C35H52N4O4S2/c1-5-8-10-11-12-13-14-15-16-17-22-39-33(41)30(45-35(39)44)23-28-26(4)29(24-36)32(40)38(21-9-6-2)31(28)37-20-18-19-27(25-37)34(42)43-7-3/h23,27H,5-22,25H2,1-4H3/b30-23-
• InChIKey: ORQKHYZOUCHNSP-WMMMYUQOSA-N
• XLogP: 7.73
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.96
LogP ≤ 5	7.73
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-[1-butyl-5-cyano-3-[(Z)-(3-dodecyl-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-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate (CID 6317878) is ethyl 1-[1-butyl-5-cyano-3-[(Z)-(3-dodecyl-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-[(Z)-(3-dodecyl-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-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate is CCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCC(C(=O)OCC)C2)SC1=S.

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

The InChIKey is ORQKHYZOUCHNSP-WMMMYUQOSA-N. The full InChI is InChI=1S/C35H52N4O4S2/c1-5-8-10-11-12-13-14-15-16-17-22-39-33(41)30(45-35(39)44)23-28-26(4)29(24-36)32(40)38(21-9-6-2)31(28)37-20-18-19-27(25-37)34(42)43-7-3/h23,27H,5-22,25H2,1-4H3/b30-23-.

What are the key properties of ethyl 1-[1-butyl-5-cyano-3-[(Z)-(3-dodecyl-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-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 656.96 g/mol, XLogP of 7.73, 18 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-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 6317878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).