methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate

C33H30N2O6S — CID 4999970

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

methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 4999970) has the molecular formula C33H30N2O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
• PubChem CID: 4999970
• Molecular Formula: C33H30N2O6S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.18
• IUPAC Name: methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COc2ccc(C=C3S/C(=N\c4ccccc4)N(CCCc4ccccc4)C3=O)cc2OC)o1
• InChI: InChI=1S/C33H30N2O6S/c1-38-29-20-24(15-17-27(29)40-22-26-16-18-28(41-26)32(37)39-2)21-30-31(36)35(19-9-12-23-10-5-3-6-11-23)33(42-30)34-25-13-7-4-8-14-25/h3-8,10-11,13-18,20-21H,9,12,19,22H2,1-2H3/b30-21?,34-33-
• InChIKey: IVVYHQKAFOFCHW-VMSLGFFUSA-N
• XLogP: 6.89
• TPSA: 90.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
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-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate (CID 4999970) is methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=C3S/C(=N\c4ccccc4)N(CCCc4ccccc4)C3=O)cc2OC)o1.

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

The InChIKey is IVVYHQKAFOFCHW-VMSLGFFUSA-N. The full InChI is InChI=1S/C33H30N2O6S/c1-38-29-20-24(15-17-27(29)40-22-26-16-18-28(41-26)32(37)39-2)21-30-31(36)35(19-9-12-23-10-5-3-6-11-23)33(42-30)34-25-13-7-4-8-14-25/h3-8,10-11,13-18,20-21H,9,12,19,22H2,1-2H3/b30-21?,34-33-.

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

methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 582.68 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 4999970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).