3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H23BrN2O5S — CID 21227823

About 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21227823) has the molecular formula C23H23BrN2O5S and a molecular weight of 519.42 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21227823
• Molecular Formula: C23H23BrN2O5S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.05
• IUPAC Name: 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)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(Br)c1OCC
• InChI: InChI=1S/C23H23BrN2O5S/c1-4-26-21(27)19(32-23(26)25-16-9-7-8-15(13-16)22(28)29)12-14-10-17(24)20(31-6-3)18(11-14)30-5-2/h7-13H,4-6H2,1-3H3,(H,28,29)/b19-12-,25-23+
• InChIKey: HODZPUGQRLKDMS-UNUVPQTFSA-N
• XLogP: 5.57
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	5.57
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 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21227823) is 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)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(Br)c1OCC.

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

The InChIKey is HODZPUGQRLKDMS-UNUVPQTFSA-N. The full InChI is InChI=1S/C23H23BrN2O5S/c1-4-26-21(27)19(32-23(26)25-16-9-7-8-15(13-16)22(28)29)12-14-10-17(24)20(31-6-3)18(11-14)30-5-2/h7-13H,4-6H2,1-3H3,(H,28,29)/b19-12-,25-23+.

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

3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 519.42 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21227823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).