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

C20H11Cl2N3O3S — CID 136623567

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

6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid (PubChem CID 136623567) has the molecular formula C20H11Cl2N3O3S and a molecular weight of 444.30 g/mol. Its IUPAC name is 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid
• PubChem CID: 136623567
• Molecular Formula: C20H11Cl2N3O3S
• Molecular Weight: 444.30 g/mol
• Exact Mass: 442.99
• IUPAC Name: 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid
• SMILES: O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2ncc(C(=O)O)cc2c1
• InChI: InChI=1S/C20H11Cl2N3O3S/c21-13-2-1-3-14(22)17(13)24-20-25-18(26)16(29-20)7-10-4-5-15-11(6-10)8-12(9-23-15)19(27)28/h1-9H,(H,27,28)(H,24,25,26)
• InChIKey: BDLLIZIJOLEVNG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.30
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]quinoline-3-carboxylic acid?

The IUPAC name of 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid (CID 136623567) is 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid is O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2ncc(C(=O)O)cc2c1.

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

The InChIKey is BDLLIZIJOLEVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O3S/c21-13-2-1-3-14(22)17(13)24-20-25-18(26)16(29-20)7-10-4-5-15-11(6-10)8-12(9-23-15)19(27)28/h1-9H,(H,27,28)(H,24,25,26).

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

6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid has a molecular weight of 444.30 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]quinoline-3-carboxylic acid is sourced from PubChem (CID 136623567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).