3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C29H24IN3O5S — CID 21227933

About 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21227933) has the molecular formula C29H24IN3O5S and a molecular weight of 653.50 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21227933
• Molecular Formula: C29H24IN3O5S
• Molecular Weight: 653.50 g/mol
• Exact Mass: 653.05
• IUPAC Name: 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C29H24IN3O5S/c1-3-33-27(34)25(39-29(33)32-22-11-7-10-19(15-22)28(35)36)14-18-12-23(30)26(24(13-18)37-4-2)38-17-21-9-6-5-8-20(21)16-31/h5-15H,3-4,17H2,1-2H3,(H,35,36)/b25-14-,32-29+
• InChIKey: GFKYIKJVHKAONI-YXAPTUFUSA-N
• XLogP: 6.46
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.50
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21227933) is 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C2=O)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is GFKYIKJVHKAONI-YXAPTUFUSA-N. The full InChI is InChI=1S/C29H24IN3O5S/c1-3-33-27(34)25(39-29(33)32-22-11-7-10-19(15-22)28(35)36)14-18-12-23(30)26(24(13-18)37-4-2)38-17-21-9-6-5-8-20(21)16-31/h5-15H,3-4,17H2,1-2H3,(H,35,36)/b25-14-,32-29+.

What are the key properties of 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 653.50 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21227933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).