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

C31H26N2O5S — CID 4764971

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

4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4764971) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4764971
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: 4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2ccc(OCc3ccc4ccccc4c3)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H26N2O5S/c1-3-33-29(34)28(39-31(33)32-25-13-11-23(12-14-25)30(35)36)18-20-9-15-26(27(17-20)37-2)38-19-21-8-10-22-6-4-5-7-24(22)16-21/h4-18H,3,19H2,1-2H3,(H,35,36)/b28-18?,32-31-
• InChIKey: FADRTQPKUGNOHK-KUPSQTDDSA-N
• XLogP: 6.75
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	6.75
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-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4764971) is 4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccc(OCc3ccc4ccccc4c3)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1.

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

The InChIKey is FADRTQPKUGNOHK-KUPSQTDDSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-3-33-29(34)28(39-31(33)32-25-13-11-23(12-14-25)30(35)36)18-20-9-15-26(27(17-20)37-2)38-19-21-8-10-22-6-4-5-7-24(22)16-21/h4-18H,3,19H2,1-2H3,(H,35,36)/b28-18?,32-31-.

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

4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 538.63 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4764971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).