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

C28H28N4O6S2 — CID 6315491

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

ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 6315491) has the molecular formula C28H28N4O6S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 6315491
• Molecular Formula: C28H28N4O6S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.15
• IUPAC Name: ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2C)CC1
• InChI: InChI=1S/C28H28N4O6S2/c1-4-36-27(35)18-7-9-31(10-8-18)24-19(16(2)20(13-29)25(33)30(24)3)12-23-26(34)32(28(39)40-23)14-17-5-6-21-22(11-17)38-15-37-21/h5-6,11-12,18H,4,7-10,14-15H2,1-3H3/b23-12-
• InChIKey: QVYTWJFLPUTHTK-FMCGGJTJSA-N
• XLogP: 3.47
• TPSA: 114.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	3.47
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-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate (CID 6315491) is ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2C)CC1.

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

The InChIKey is QVYTWJFLPUTHTK-FMCGGJTJSA-N. The full InChI is InChI=1S/C28H28N4O6S2/c1-4-36-27(35)18-7-9-31(10-8-18)24-19(16(2)20(13-29)25(33)30(24)3)12-23-26(34)32(28(39)40-23)14-17-5-6-21-22(11-17)38-15-37-21/h5-6,11-12,18H,4,7-10,14-15H2,1-3H3/b23-12-.

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

ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 6315491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).