propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C26H22N2O6S — CID 135453633

About propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135453633) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 135453633
• Molecular Formula: C26H22N2O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.12
• IUPAC Name: propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCCOC(=O)c1cccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccc(C(=O)OC)cc4)o3)S2)c1
• InChI: InChI=1S/C26H22N2O6S/c1-3-13-33-25(31)18-5-4-6-19(14-18)27-26-28-23(29)22(35-26)15-20-11-12-21(34-20)16-7-9-17(10-8-16)24(30)32-2/h4-12,14-15H,3,13H2,1-2H3,(H,27,28,29)
• InChIKey: OOYURHFAVKOKQR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 107.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135453633) is propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCCOC(=O)c1cccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccc(C(=O)OC)cc4)o3)S2)c1.

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

The InChIKey is OOYURHFAVKOKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-3-13-33-25(31)18-5-4-6-19(14-18)27-26-28-23(29)22(35-26)15-20-11-12-21(34-20)16-7-9-17(10-8-16)24(30)32-2/h4-12,14-15H,3,13H2,1-2H3,(H,27,28,29).

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

propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 490.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135453633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).