4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H18N2O6S — CID 135833020

About 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135833020) has the molecular formula C24H18N2O6S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 135833020
• Molecular Formula: C24H18N2O6S
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.09
• IUPAC Name: 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)NC3=O)o2)cc1
• InChI: InChI=1S/C24H18N2O6S/c1-2-31-23(30)16-5-3-14(4-6-16)19-12-11-18(32-19)13-20-21(27)26-24(33-20)25-17-9-7-15(8-10-17)22(28)29/h3-13H,2H2,1H3,(H,28,29)(H,25,26,27)/b20-13+
• InChIKey: YKJGXJHCWLGRLI-DEDYPNTBSA-N
• XLogP: 4.71
• TPSA: 118.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135833020) is 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)NC3=O)o2)cc1.

What is the InChIKey of 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is YKJGXJHCWLGRLI-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H18N2O6S/c1-2-31-23(30)16-5-3-14(4-6-16)19-12-11-18(32-19)13-20-21(27)26-24(33-20)25-17-9-7-15(8-10-17)22(28)29/h3-13H,2H2,1H3,(H,28,29)(H,25,26,27)/b20-13+.

What are the key properties of 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 462.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135833020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).