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

C31H26N2O4S — CID 126161406

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

ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126161406) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126161406
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(CCc4ccccc4)C3=O)o2)c1
• InChI: InChI=1S/C31H26N2O4S/c1-2-36-30(35)24-13-9-12-23(20-24)27-17-16-26(37-27)21-28-29(34)33(19-18-22-10-5-3-6-11-22)31(38-28)32-25-14-7-4-8-15-25/h3-17,20-21H,2,18-19H2,1H3/b28-21+,32-31-
• InChIKey: BVYJBTAFTDLMSA-JSDAJDKGSA-N
• XLogP: 6.97
• 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	6.97
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 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126161406) is ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(CCc4ccccc4)C3=O)o2)c1.

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

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

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

ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 522.63 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126161406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).