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

C24H28N4O6S3 — CID 23428938

About ethyl 1-[5-cyano-3-[(E)-[3-(1,1-dioxothiolan-3-yl)-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-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 23428938) has the molecular formula C24H28N4O6S3 and a molecular weight of 564.71 g/mol. Its IUPAC name is ethyl 1-[5-cyano-3-[(E)-[3-(1,1-dioxothiolan-3-yl)-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-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 23428938
• Molecular Formula: C24H28N4O6S3
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.12
• IUPAC Name: ethyl 1-[5-cyano-3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)CC1
• InChI: InChI=1S/C24H28N4O6S3/c1-4-34-23(31)15-5-8-27(9-6-15)20-17(14(2)18(12-25)21(29)26(20)3)11-19-22(30)28(24(35)36-19)16-7-10-37(32,33)13-16/h11,15-16H,4-10,13H2,1-3H3/b19-11+
• InChIKey: RHDVIIRYLKLWKN-YBFXNURJSA-N
• XLogP: 1.73
• TPSA: 129.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-(1,1-dioxothiolan-3-yl)-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-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 23428938) is ethyl 1-[5-cyano-3-[(E)-[3-(1,1-dioxothiolan-3-yl)-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-[(E)-[3-(1,1-dioxothiolan-3-yl)-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-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)CC1.

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

The InChIKey is RHDVIIRYLKLWKN-YBFXNURJSA-N. The full InChI is InChI=1S/C24H28N4O6S3/c1-4-34-23(31)15-5-8-27(9-6-15)20-17(14(2)18(12-25)21(29)26(20)3)11-19-22(30)28(24(35)36-19)16-7-10-37(32,33)13-16/h11,15-16H,4-10,13H2,1-3H3/b19-11+.

What are the key properties of ethyl 1-[5-cyano-3-[(E)-[3-(1,1-dioxothiolan-3-yl)-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-[(E)-[3-(1,1-dioxothiolan-3-yl)-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 564.71 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-cyano-3-[(E)-[3-(1,1-dioxothiolan-3-yl)-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 23428938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).