ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate

C31H33N3O3S2 — CID 23473723

About ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate (PubChem CID 23473723) has the molecular formula C31H33N3O3S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate
• PubChem CID: 23473723
• Molecular Formula: C31H33N3O3S2
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.20
• IUPAC Name: ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc3c(C)cccc3cc2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1
• InChI: InChI=1S/C31H33N3O3S2/c1-3-37-30(36)23-14-17-33(18-15-23)28-25(19-24-13-7-9-21(2)27(24)32-28)20-26-29(35)34(31(38)39-26)16-8-12-22-10-5-4-6-11-22/h4-7,9-11,13,19-20,23H,3,8,12,14-18H2,1-2H3/b26-20-
• InChIKey: POGBYTPCQBXIDE-QOMWVZHYSA-N
• XLogP: 6.16
• TPSA: 62.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate (CID 23473723) is ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3c(C)cccc3cc2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1.

What is the InChIKey of ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate?

The InChIKey is POGBYTPCQBXIDE-QOMWVZHYSA-N. The full InChI is InChI=1S/C31H33N3O3S2/c1-3-37-30(36)23-14-17-33(18-15-23)28-25(19-24-13-7-9-21(2)27(24)32-28)20-26-29(35)34(31(38)39-26)16-8-12-22-10-5-4-6-11-22/h4-7,9-11,13,19-20,23H,3,8,12,14-18H2,1-2H3/b26-20-.

What are the key properties of ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate?

ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 559.76 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23473723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).