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

C27H36N4O4S2 — CID 6315484

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

ethyl 1-[5-cyano-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 6315484) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is ethyl 1-[5-cyano-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-cyano-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 6315484
• Molecular Formula: C27H36N4O4S2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.22
• IUPAC Name: ethyl 1-[5-cyano-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C(=O)OCC)CC2)SC1=S
• InChI: InChI=1S/C27H36N4O4S2/c1-5-7-8-9-10-13-31-25(33)22(37-27(31)36)16-20-18(3)21(17-28)24(32)29(4)23(20)30-14-11-19(12-15-30)26(34)35-6-2/h16,19H,5-15H2,1-4H3/b22-16-
• InChIKey: ZHHQOGFEJAELSA-JWGURIENSA-N
• XLogP: 4.52
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	4.52
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-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-cyano-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 6315484) is ethyl 1-[5-cyano-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[5-cyano-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C(=O)OCC)CC2)SC1=S.

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

The InChIKey is ZHHQOGFEJAELSA-JWGURIENSA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-5-7-8-9-10-13-31-25(33)22(37-27(31)36)16-20-18(3)21(17-28)24(32)29(4)23(20)30-14-11-19(12-15-30)26(34)35-6-2/h16,19H,5-15H2,1-4H3/b22-16-.

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

ethyl 1-[5-cyano-3-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 544.74 g/mol, XLogP of 4.52, 10 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-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 6315484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).