3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C28H26N2O5S — CID 126062001

About 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126062001) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126062001
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C28H26N2O5S/c1-4-34-24-14-19(11-12-23(24)35-17-20-8-5-7-18(2)13-20)15-25-26(31)30(3)28(36-25)29-22-10-6-9-21(16-22)27(32)33/h5-16H,4,17H2,1-3H3,(H,32,33)/b25-15+,29-28-
• InChIKey: CMRPITVWCQRTOB-GKKIUYLVSA-N
• XLogP: 5.90
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
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 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126062001) is 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCc1cccc(C)c1.

What is the InChIKey of 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is CMRPITVWCQRTOB-GKKIUYLVSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-4-34-24-14-19(11-12-23(24)35-17-20-8-5-7-18(2)13-20)15-25-26(31)30(3)28(36-25)29-22-10-6-9-21(16-22)27(32)33/h5-16H,4,17H2,1-3H3,(H,32,33)/b25-15+,29-28-.

What are the key properties of 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 502.59 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126062001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).