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

C28H30N4O4S2 — CID 6315433

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

ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 6315433) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 6315433
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2c(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)C1
• InChI: InChI=1S/C28H30N4O4S2/c1-5-36-27(35)20-12-9-13-31(16-20)24-21(17(2)22(15-29)25(33)30(24)4)14-23-26(34)32(28(37)38-23)18(3)19-10-7-6-8-11-19/h6-8,10-11,14,18,20H,5,9,12-13,16H2,1-4H3/b23-14-
• InChIKey: SQZVMPZCANRFOC-UCQKPKSFSA-N
• XLogP: 4.31
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.31
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': '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-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate (CID 6315433) is ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)C1.

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

The InChIKey is SQZVMPZCANRFOC-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-5-36-27(35)20-12-9-13-31(16-20)24-21(17(2)22(15-29)25(33)30(24)4)14-23-26(34)32(28(37)38-23)18(3)19-10-7-6-8-11-19/h6-8,10-11,14,18,20H,5,9,12-13,16H2,1-4H3/b23-14-.

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

ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 550.71 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 6315433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).