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

C30H24N2O4S — CID 126163505

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

ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126163505) has the molecular formula C30H24N2O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 126163505
• Molecular Formula: C30H24N2O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.15
• IUPAC Name: ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)o2)c1
• InChI: InChI=1S/C30H24N2O4S/c1-2-35-29(34)23-13-9-12-22(18-23)26-17-16-25(36-26)19-27-28(33)32(20-21-10-5-3-6-11-21)30(37-27)31-24-14-7-4-8-15-24/h3-19H,2,20H2,1H3/b27-19+,31-30-
• InChIKey: PHLFVIQQADCMJF-AQLDOKNXSA-N
• XLogP: 6.93
• TPSA: 72.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	6.93
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)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 126163505) is ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)o2)c1.

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

The InChIKey is PHLFVIQQADCMJF-AQLDOKNXSA-N. The full InChI is InChI=1S/C30H24N2O4S/c1-2-35-29(34)23-13-9-12-22(18-23)26-17-16-25(36-26)19-27-28(33)32(20-21-10-5-3-6-11-21)30(37-27)31-24-14-7-4-8-15-24/h3-19H,2,20H2,1H3/b27-19+,31-30-.

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

ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 508.60 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126163505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).