3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C26H19I2N3O6S — CID 4764873

About 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4764873) has the molecular formula C26H19I2N3O6S and a molecular weight of 755.33 g/mol. Its IUPAC name is 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4764873
• Molecular Formula: C26H19I2N3O6S
• Molecular Weight: 755.33 g/mol
• Exact Mass: 754.91
• IUPAC Name: 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C26H19I2N3O6S/c1-2-30-24(32)22(38-26(30)29-18-7-4-6-17(13-18)25(33)34)12-16-10-20(27)23(21(28)11-16)37-14-15-5-3-8-19(9-15)31(35)36/h3-13H,2,14H2,1H3,(H,33,34)/b22-12?,29-26-
• InChIKey: CIRRHASMAQAXJH-WDIVQETMSA-N
• XLogP: 6.71
• TPSA: 122.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.33
LogP ≤ 5	6.71
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4764873) is 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)S/C1=N\c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is CIRRHASMAQAXJH-WDIVQETMSA-N. The full InChI is InChI=1S/C26H19I2N3O6S/c1-2-30-24(32)22(38-26(30)29-18-7-4-6-17(13-18)25(33)34)12-16-10-20(27)23(21(28)11-16)37-14-15-5-3-8-19(9-15)31(35)36/h3-13H,2,14H2,1H3,(H,33,34)/b22-12?,29-26-.

What are the key properties of 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 755.33 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4764873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).