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

C25H30N4O5S2 — CID 6315436

About ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 6315436) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 6315436
• Molecular Formula: C25H30N4O5S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.17
• IUPAC Name: ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2c(/C=C3\SC(=S)N(CC4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)C1
• InChI: InChI=1S/C25H30N4O5S2/c1-4-33-24(32)16-7-5-9-28(13-16)21-18(15(2)19(12-26)22(30)27(21)3)11-20-23(31)29(25(35)36-20)14-17-8-6-10-34-17/h11,16-17H,4-10,13-14H2,1-3H3/b20-11-
• InChIKey: RXKXLNJTJUDXDX-JAIQZWGSSA-N
• XLogP: 2.73
• TPSA: 104.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.73
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-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate (CID 6315436) is ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(/C=C3\SC(=S)N(CC4CCCO4)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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate?

The InChIKey is RXKXLNJTJUDXDX-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-4-33-24(32)16-7-5-9-28(13-16)21-18(15(2)19(12-26)22(30)27(21)3)11-20-23(31)29(25(35)36-20)14-17-8-6-10-34-17/h11,16-17H,4-10,13-14H2,1-3H3/b20-11-.

What are the key properties of ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 6315436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).