5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

C24H19ClN2O6S — CID 137137639

About 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 137137639) has the molecular formula C24H19ClN2O6S and a molecular weight of 498.94 g/mol. Its IUPAC name is 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 137137639
• Molecular Formula: C24H19ClN2O6S
• Molecular Weight: 498.94 g/mol
• Exact Mass: 498.07
• IUPAC Name: 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• SMILES: COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C24H19ClN2O6S/c1-13-16(25)4-3-5-17(13)26-24-27-22(28)21(34-24)11-14-6-8-18(20(10-14)31-2)32-12-15-7-9-19(33-15)23(29)30/h3-11H,12H2,1-2H3,(H,29,30)(H,26,27,28)/b21-11-
• InChIKey: JWZJUZHVQPWDHQ-NHDPSOOVSA-N
• XLogP: 5.42
• TPSA: 110.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.94
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 137137639) is 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The InChIKey is JWZJUZHVQPWDHQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H19ClN2O6S/c1-13-16(25)4-3-5-17(13)26-24-27-22(28)21(34-24)11-14-6-8-18(20(10-14)31-2)32-12-15-7-9-19(33-15)23(29)30/h3-11H,12H2,1-2H3,(H,29,30)(H,26,27,28)/b21-11-.

What are the key properties of 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 498.94 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 137137639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).