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

C31H26N2O5S — CID 6083113

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

ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 6083113) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 6083113
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(OC)cc4)C3=O)o2)cc1
• InChI: InChI=1S/C31H26N2O5S/c1-3-37-30(35)23-13-11-22(12-14-23)27-18-17-26(38-27)19-28-29(34)33(20-21-9-15-25(36-2)16-10-21)31(39-28)32-24-7-5-4-6-8-24/h4-19H,3,20H2,1-2H3/b28-19-,32-31-
• InChIKey: XBMALMIQDZHOBR-VFHDLGNDSA-N
• XLogP: 6.94
• TPSA: 81.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 6083113) is ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(OC)cc4)C3=O)o2)cc1.

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

The InChIKey is XBMALMIQDZHOBR-VFHDLGNDSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-3-37-30(35)23-13-11-22(12-14-23)27-18-17-26(38-27)19-28-29(34)33(20-21-9-15-25(36-2)16-10-21)31(39-28)32-24-7-5-4-6-8-24/h4-19H,3,20H2,1-2H3/b28-19-,32-31-.

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

ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 538.63 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6083113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).