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

C27H31N3O4S2 — CID 23473740

About ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate (PubChem CID 23473740) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate
• PubChem CID: 23473740
• Molecular Formula: C27H31N3O4S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.18
• IUPAC Name: ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc3ccc(C)cc3cc2/C=C2\SC(=S)N(CC3CCCO3)C2=O)CC1
• InChI: InChI=1S/C27H31N3O4S2/c1-3-33-26(32)18-8-10-29(11-9-18)24-20(14-19-13-17(2)6-7-22(19)28-24)15-23-25(31)30(27(35)36-23)16-21-5-4-12-34-21/h6-7,13-15,18,21H,3-5,8-12,16H2,1-2H3/b23-15-
• InChIKey: GNQQNYLGFIVFAD-HAHDFKILSA-N
• XLogP: 4.70
• TPSA: 71.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate (CID 23473740) is ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccc(C)cc3cc2/C=C2\SC(=S)N(CC3CCCO3)C2=O)CC1.

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

The InChIKey is GNQQNYLGFIVFAD-HAHDFKILSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-3-33-26(32)18-8-10-29(11-9-18)24-20(14-19-13-17(2)6-7-22(19)28-24)15-23-25(31)30(27(35)36-23)16-21-5-4-12-34-21/h6-7,13-15,18,21H,3-5,8-12,16H2,1-2H3/b23-15-.

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

ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 525.70 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23473740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).