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

C33H48N4O4S2 — CID 23429352

About ethyl 1-[5-cyano-3-[(E)-(3-dodecyl-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-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 23429352) has the molecular formula C33H48N4O4S2 and a molecular weight of 628.91 g/mol. Its IUPAC name is ethyl 1-[5-cyano-3-[(E)-(3-dodecyl-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-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 23429352
• Molecular Formula: C33H48N4O4S2
• Molecular Weight: 628.91 g/mol
• Exact Mass: 628.31
• IUPAC Name: ethyl 1-[5-cyano-3-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCCCCCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S
• InChI: InChI=1S/C33H48N4O4S2/c1-5-8-9-10-11-12-13-14-15-16-19-37-31(39)28(43-33(37)42)22-26-24(4)27(23-34)30(38)36(6-2)29(26)35-20-17-25(18-21-35)32(40)41-7-3/h22,25H,5-21H2,1-4H3/b28-22+
• InChIKey: MNWTVYDCCORSKQ-XAYXJRQQSA-N
• XLogP: 6.95
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.91
LogP ≤ 5	6.95
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-3-[(E)-(3-dodecyl-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-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 23429352) is ethyl 1-[5-cyano-3-[(E)-(3-dodecyl-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-[(E)-(3-dodecyl-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-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCCCCCCCCCCCN1C(=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-3-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is MNWTVYDCCORSKQ-XAYXJRQQSA-N. The full InChI is InChI=1S/C33H48N4O4S2/c1-5-8-9-10-11-12-13-14-15-16-19-37-31(39)28(43-33(37)42)22-26-24(4)27(23-34)30(38)36(6-2)29(26)35-20-17-25(18-21-35)32(40)41-7-3/h22,25H,5-21H2,1-4H3/b28-22+.

What are the key properties of ethyl 1-[5-cyano-3-[(E)-(3-dodecyl-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-[(E)-(3-dodecyl-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 628.91 g/mol, XLogP of 6.95, 16 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-[(E)-(3-dodecyl-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 23429352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).