methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

C24H19ClN2O6S — CID 135733861

About methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 135733861) has the molecular formula C24H19ClN2O6S and a molecular weight of 498.94 g/mol. Its IUPAC name is methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
• PubChem CID: 135733861
• Molecular Formula: C24H19ClN2O6S
• Molecular Weight: 498.94 g/mol
• Exact Mass: 498.07
• IUPAC Name: methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COc2ccc(/C=C3/S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2OC)o1
• InChI: InChI=1S/C24H19ClN2O6S/c1-30-20-11-14(3-9-18(20)32-13-17-8-10-19(33-17)23(29)31-2)12-21-22(28)27-24(34-21)26-16-6-4-15(25)5-7-16/h3-12H,13H2,1-2H3,(H,26,27,28)/b21-12+
• InChIKey: QFCCFVHKHMQVIL-CIAFOILYSA-N
• XLogP: 5.20
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.94
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 135733861) is methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(/C=C3/S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2OC)o1.

What is the InChIKey of methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

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

What are the key properties of methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 498.94 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 135733861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).