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

C27H21N3O4S — CID 3521417

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

4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 3521417) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 3521417
• Molecular Formula: C27H21N3O4S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.13
• IUPAC Name: 4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2ccccc2OCc2ccccc2C#N)S/C1=N\c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H21N3O4S/c1-2-30-25(31)24(35-27(30)29-22-13-11-18(12-14-22)26(32)33)15-19-7-5-6-10-23(19)34-17-21-9-4-3-8-20(21)16-28/h3-15H,2,17H2,1H3,(H,32,33)/b24-15?,29-27-
• InChIKey: XKBHJGJUASSFGU-XITMPFIRSA-N
• XLogP: 5.46
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.46
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 4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 3521417) is 4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccccc2OCc2ccccc2C#N)S/C1=N\c1ccc(C(=O)O)cc1.

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

The InChIKey is XKBHJGJUASSFGU-XITMPFIRSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-2-30-25(31)24(35-27(30)29-22-13-11-18(12-14-22)26(32)33)15-19-7-5-6-10-23(19)34-17-21-9-4-3-8-20(21)16-28/h3-15H,2,17H2,1H3,(H,32,33)/b24-15?,29-27-.

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

4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 3521417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).