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

C23H23ClN2O4S — CID 126066911

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

3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126066911) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126066911
• Molecular Formula: C23H23ClN2O4S
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.11
• IUPAC Name: 3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCC(C)C)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C23H23ClN2O4S/c1-4-26-21(27)20(12-16-10-17(24)8-9-19(16)30-13-14(2)3)31-23(26)25-18-7-5-6-15(11-18)22(28)29/h5-12,14H,4,13H2,1-3H3,(H,28,29)/b20-12+,25-23-
• InChIKey: UCJZVIRYKFBWOR-GYOQDEGTSA-N
• XLogP: 5.70
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126066911) is 3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCC(C)C)S/C1=N\c1cccc(C(=O)O)c1.

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

The InChIKey is UCJZVIRYKFBWOR-GYOQDEGTSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-4-26-21(27)20(12-16-10-17(24)8-9-19(16)30-13-14(2)3)31-23(26)25-18-7-5-6-15(11-18)22(28)29/h5-12,14H,4,13H2,1-3H3,(H,28,29)/b20-12+,25-23-.

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

3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 458.97 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126066911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).