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

C22H14Cl3N3O3S — CID 136642235

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

ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate (PubChem CID 136642235) has the molecular formula C22H14Cl3N3O3S and a molecular weight of 506.80 g/mol. Its IUPAC name is ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
• PubChem CID: 136642235
• Molecular Formula: C22H14Cl3N3O3S
• Molecular Weight: 506.80 g/mol
• Exact Mass: 504.98
• IUPAC Name: ethyl 4-chloro-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)cc2c1Cl
• InChI: InChI=1S/C22H14Cl3N3O3S/c1-2-31-21(30)13-10-26-16-7-6-11(8-12(16)18(13)25)9-17-20(29)28-22(32-17)27-19-14(23)4-3-5-15(19)24/h3-10H,2H2,1H3,(H,27,28,29)
• InChIKey: KDZIKWYCGADDHN-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 80.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.80
LogP ≤ 5	6.26
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 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate?

The IUPAC name of ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate (CID 136642235) is ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate.

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

The canonical SMILES for ethyl 4-chloro-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)cc2c1Cl.

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

The InChIKey is KDZIKWYCGADDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3N3O3S/c1-2-31-21(30)13-10-26-16-7-6-11(8-12(16)18(13)25)9-17-20(29)28-22(32-17)27-19-14(23)4-3-5-15(19)24/h3-10H,2H2,1H3,(H,27,28,29).

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

ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate has a molecular weight of 506.80 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 136642235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).