5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

C28H27N3O7S — CID 126391637

About 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126391637) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 126391637
• Molecular Formula: C28H27N3O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.16
• IUPAC Name: 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C28H27N3O7S/c1-30-26(32)25(39-28(30)29-19-4-6-20(7-5-19)31-11-13-36-14-12-31)16-18-3-9-22(24(15-18)35-2)37-17-21-8-10-23(38-21)27(33)34/h3-10,15-16H,11-14,17H2,1-2H3,(H,33,34)/b25-16-,29-28+
• InChIKey: ZJLWCWNIYODKNT-PDSYLDJCSA-N
• XLogP: 4.64
• TPSA: 114.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 126391637) is 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OCc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The InChIKey is ZJLWCWNIYODKNT-PDSYLDJCSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-30-26(32)25(39-28(30)29-19-4-6-20(7-5-19)31-11-13-36-14-12-31)16-18-3-9-22(24(15-18)35-2)37-17-21-8-10-23(38-21)27(33)34/h3-10,15-16H,11-14,17H2,1-2H3,(H,33,34)/b25-16-,29-28+.

What are the key properties of 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 549.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126391637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).