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

C27H24N2O4S — CID 6209091

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

3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6209091) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6209091
• Molecular Formula: C27H24N2O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.15
• IUPAC Name: 3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H24N2O4S/c1-3-29-25(30)24(34-27(29)28-22-6-4-5-21(16-22)26(31)32)15-19-11-13-23(14-12-19)33-17-20-9-7-18(2)8-10-20/h4-16H,3,17H2,1-2H3,(H,31,32)/b24-15+,28-27-
• InChIKey: VMNWVKAJQNAKCT-XDRPALAXSA-N
• XLogP: 5.90
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.90
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)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6209091) is 3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)S/C1=N\c1cccc(C(=O)O)c1.

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

The InChIKey is VMNWVKAJQNAKCT-XDRPALAXSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-3-29-25(30)24(34-27(29)28-22-6-4-5-21(16-22)26(31)32)15-19-11-13-23(14-12-19)33-17-20-9-7-18(2)8-10-20/h4-16H,3,17H2,1-2H3,(H,31,32)/b24-15+,28-27-.

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

3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 472.57 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6209091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).