propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C28H26N2O6S — CID 5240678

About propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 5240678) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 5240678
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(-c2ccc(C=C3S/C(=N/c4cccc(C(=O)OCC)c4)N(C)C3=O)o2)c1
• InChI: InChI=1S/C28H26N2O6S/c1-4-14-35-27(33)19-9-6-8-18(15-19)23-13-12-22(36-23)17-24-25(31)30(3)28(37-24)29-21-11-7-10-20(16-21)26(32)34-5-2/h6-13,15-17H,4-5,14H2,1-3H3/b24-17?,29-28+
• InChIKey: LIZDRXAWOSYBJA-MBALZVFKSA-N
• XLogP: 5.92
• TPSA: 98.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.92
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 propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 5240678) is propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCCOC(=O)c1cccc(-c2ccc(C=C3S/C(=N/c4cccc(C(=O)OCC)c4)N(C)C3=O)o2)c1.

What is the InChIKey of propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is LIZDRXAWOSYBJA-MBALZVFKSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-4-14-35-27(33)19-9-6-8-18(15-19)23-13-12-22(36-23)17-24-25(31)30(3)28(37-24)29-21-11-7-10-20(16-21)26(32)34-5-2/h6-13,15-17H,4-5,14H2,1-3H3/b24-17?,29-28+.

What are the key properties of propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 518.59 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 5240678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).