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

C31H44N4O4S2 — CID 6317833

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

ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 6317833) has the molecular formula C31H44N4O4S2 and a molecular weight of 600.85 g/mol. Its IUPAC name is ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 6317833
• Molecular Formula: C31H44N4O4S2
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.28
• IUPAC Name: ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCC(C(=O)OCC)C2)SC1=S
• InChI: InChI=1S/C31H44N4O4S2/c1-5-8-10-11-12-13-18-35-29(37)26(41-31(35)40)19-24-22(4)25(20-32)28(36)34(17-9-6-2)27(24)33-16-14-15-23(21-33)30(38)39-7-3/h19,23H,5-18,21H2,1-4H3/b26-19-
• InChIKey: PBZUGEMJVMBQTB-XHPQRKPJSA-N
• XLogP: 6.17
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.85
LogP ≤ 5	6.17
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-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate (CID 6317833) is ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate is CCCCCCCCN1C(=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-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate?

The InChIKey is PBZUGEMJVMBQTB-XHPQRKPJSA-N. The full InChI is InChI=1S/C31H44N4O4S2/c1-5-8-10-11-12-13-18-35-29(37)26(41-31(35)40)19-24-22(4)25(20-32)28(36)34(17-9-6-2)27(24)33-16-14-15-23(21-33)30(38)39-7-3/h19,23H,5-18,21H2,1-4H3/b26-19-.

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

ethyl 1-[1-butyl-5-cyano-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 600.85 g/mol, XLogP of 6.17, 14 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-4-methyl-3-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-oxo-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 6317833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).