ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate

C22H15Cl2N3O3S — CID 136509892

About ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate

ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate (PubChem CID 136509892) has the molecular formula C22H15Cl2N3O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
• PubChem CID: 136509892
• Molecular Formula: C22H15Cl2N3O3S
• Molecular Weight: 472.35 g/mol
• Exact Mass: 471.02
• IUPAC Name: ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cnc2ccc(C=C3S/C(=N\c4c(Cl)cccc4Cl)NC3=O)cc2c1
• InChI: InChI=1S/C22H15Cl2N3O3S/c1-2-30-21(29)14-10-13-8-12(6-7-17(13)25-11-14)9-18-20(28)27-22(31-18)26-19-15(23)4-3-5-16(19)24/h3-11H,2H2,1H3,(H,26,27,28)
• InChIKey: RTQJDZGFVMEYTH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 80.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate?

The IUPAC name of ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate (CID 136509892) is ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C=C3S/C(=N\c4c(Cl)cccc4Cl)NC3=O)cc2c1.

What is the InChIKey of ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate?

The InChIKey is RTQJDZGFVMEYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S/c1-2-30-21(29)14-10-13-8-12(6-7-17(13)25-11-14)9-18-20(28)27-22(31-18)26-19-15(23)4-3-5-16(19)24/h3-11H,2H2,1H3,(H,26,27,28).

What are the key properties of ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate?

ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate has a molecular weight of 472.35 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 136509892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).