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

C29H29N3O3S2 — CID 23473716

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

ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate (PubChem CID 23473716) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate
• PubChem CID: 23473716
• Molecular Formula: C29H29N3O3S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.17
• IUPAC Name: ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc3c(C)cccc3cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1
• InChI: InChI=1S/C29H29N3O3S2/c1-3-35-28(34)21-12-14-31(15-13-21)26-23(16-22-11-7-8-19(2)25(22)30-26)17-24-27(33)32(29(36)37-24)18-20-9-5-4-6-10-20/h4-11,16-17,21H,3,12-15,18H2,1-2H3/b24-17-
• InChIKey: FQSATTFYZBZUBW-ULJHMMPZSA-N
• XLogP: 5.72
• TPSA: 62.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.72
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-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate (CID 23473716) is ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3c(C)cccc3cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1.

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

The InChIKey is FQSATTFYZBZUBW-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-3-35-28(34)21-12-14-31(15-13-21)26-23(16-22-11-7-8-19(2)25(22)30-26)17-24-27(33)32(29(36)37-24)18-20-9-5-4-6-10-20/h4-11,16-17,21H,3,12-15,18H2,1-2H3/b24-17-.

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

ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 531.70 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23473716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).