6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid

C27H18Cl2N4O3S — CID 173085863

About 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid

6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid (PubChem CID 173085863) has the molecular formula C27H18Cl2N4O3S and a molecular weight of 549.44 g/mol. Its IUPAC name is 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid
• PubChem CID: 173085863
• Molecular Formula: C27H18Cl2N4O3S
• Molecular Weight: 549.44 g/mol
• Exact Mass: 548.05
• IUPAC Name: 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid
• SMILES: CCc1nc2ccc(C=C3S/C(=N\c4c(Cl)cccc4Cl)NC3=O)cc2c(-c2ccncc2)c1C(=O)O
• InChI: InChI=1S/C27H18Cl2N4O3S/c1-2-19-23(26(35)36)22(15-8-10-30-11-9-15)16-12-14(6-7-20(16)31-19)13-21-25(34)33-27(37-21)32-24-17(28)4-3-5-18(24)29/h3-13H,2H2,1H3,(H,35,36)(H,32,33,34)
• InChIKey: IAMDPQGCDGFGAD-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.44
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
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 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid?

The IUPAC name of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid (CID 173085863) is 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid is CCc1nc2ccc(C=C3S/C(=N\c4c(Cl)cccc4Cl)NC3=O)cc2c(-c2ccncc2)c1C(=O)O.

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

The InChIKey is IAMDPQGCDGFGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O3S/c1-2-19-23(26(35)36)22(15-8-10-30-11-9-15)16-12-14(6-7-20(16)31-19)13-21-25(34)33-27(37-21)32-24-17(28)4-3-5-18(24)29/h3-13H,2H2,1H3,(H,35,36)(H,32,33,34).

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

6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid has a molecular weight of 549.44 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 173085863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).