4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C27H26N2O5S — CID 4765783

About 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4765783) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4765783
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1ccc2ccc(OCC)c(C=C3S/C(=N/c4ccc(C(=O)O)cc4)N(CC)C3=O)c2c1
• InChI: InChI=1S/C27H26N2O5S/c1-4-29-25(30)24(35-27(29)28-19-11-7-18(8-12-19)26(31)32)16-22-21-15-20(33-5-2)13-9-17(21)10-14-23(22)34-6-3/h7-16H,4-6H2,1-3H3,(H,31,32)/b24-16?,28-27+
• InChIKey: NKIJRNUQKDYCIE-MEFPLIFRSA-N
• XLogP: 5.96
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.96
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-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4765783) is 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1ccc2ccc(OCC)c(C=C3S/C(=N/c4ccc(C(=O)O)cc4)N(CC)C3=O)c2c1.

What is the InChIKey of 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is NKIJRNUQKDYCIE-MEFPLIFRSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-4-29-25(30)24(35-27(29)28-19-11-7-18(8-12-19)26(31)32)16-22-21-15-20(33-5-2)13-9-17(21)10-14-23(22)34-6-3/h7-16H,4-6H2,1-3H3,(H,31,32)/b24-16?,28-27+.

What are the key properties of 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 490.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4765783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).