ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

C31H26N2O4S — CID 17389054

About ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 17389054) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 17389054
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)cc1
• InChI: InChI=1S/C31H26N2O4S/c1-2-36-30(35)25-15-13-24(14-16-25)27-18-17-26(37-27)19-28-29(34)33(21-23-11-7-4-8-12-23)31(38-28)32-20-22-9-5-3-6-10-22/h3-19H,2,20-21H2,1H3/b28-19+,32-31-
• InChIKey: DMCGLHNECVTLKR-GXQADQIFSA-N
• XLogP: 6.80
• TPSA: 72.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 17389054) is ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)cc1.

What is the InChIKey of ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The InChIKey is DMCGLHNECVTLKR-GXQADQIFSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-2-36-30(35)25-15-13-24(14-16-25)27-18-17-26(37-27)19-28-29(34)33(21-23-11-7-4-8-12-23)31(38-28)32-20-22-9-5-3-6-10-22/h3-19H,2,20-21H2,1H3/b28-19+,32-31-.

What are the key properties of ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 522.63 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 17389054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).