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

C30H34N4O5S2 — CID 6316031

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

ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 6316031) has the molecular formula C30H34N4O5S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 6316031
• Molecular Formula: C30H34N4O5S2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.20
• IUPAC Name: ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2c(/C=C3\SC(=S)N(CCc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2CC)C1
• InChI: InChI=1S/C30H34N4O5S2/c1-5-33-26(32-14-7-8-21(18-32)29(37)39-6-2)23(19(3)24(17-31)27(33)35)16-25-28(36)34(30(40)41-25)15-13-20-9-11-22(38-4)12-10-20/h9-12,16,21H,5-8,13-15,18H2,1-4H3/b25-16-
• InChIKey: HSZAXCWXFMKNRU-XYGWBWBKSA-N
• XLogP: 4.28
• TPSA: 104.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate (CID 6316031) is ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(/C=C3\SC(=S)N(CCc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2CC)C1.

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

The InChIKey is HSZAXCWXFMKNRU-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H34N4O5S2/c1-5-33-26(32-14-7-8-21(18-32)29(37)39-6-2)23(19(3)24(17-31)27(33)35)16-25-28(36)34(30(40)41-25)15-13-20-9-11-22(38-4)12-10-20/h9-12,16,21H,5-8,13-15,18H2,1-4H3/b25-16-.

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

ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 594.76 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-cyano-1-ethyl-3-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 6316031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).