methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate

C28H28N2O8S — CID 3438345

About methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 3438345) has the molecular formula C28H28N2O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
• PubChem CID: 3438345
• Molecular Formula: C28H28N2O8S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.16
• IUPAC Name: methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
• SMILES: COCCN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)OC)o3)c(OC)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C28H28N2O8S/c1-33-14-13-30-26(31)25(39-28(30)29-19-6-8-20(34-2)9-7-19)16-18-5-11-22(24(15-18)35-3)37-17-21-10-12-23(38-21)27(32)36-4/h5-12,15-16H,13-14,17H2,1-4H3/b25-16?,29-28-
• InChIKey: ANJHNBYWXDYRNI-DCSSNLFVSA-N
• XLogP: 4.91
• TPSA: 109.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate (CID 3438345) is methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate is COCCN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)OC)o3)c(OC)c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The InChIKey is ANJHNBYWXDYRNI-DCSSNLFVSA-N. The full InChI is InChI=1S/C28H28N2O8S/c1-33-14-13-30-26(31)25(39-28(30)29-19-6-8-20(34-2)9-7-19)16-18-5-11-22(24(15-18)35-3)37-17-21-10-12-23(38-21)27(32)36-4/h5-12,15-16H,13-14,17H2,1-4H3/b25-16?,29-28-.

What are the key properties of methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 552.61 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 3438345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).