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

C28H23N3O3S — CID 6208643

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

4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6208643) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6208643
• Molecular Formula: C28H23N3O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.15
• IUPAC Name: 4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H23N3O3S/c1-2-31-26(32)25(35-28(31)29-22-14-12-20(13-15-22)27(33)34)16-21-18-30(17-19-8-4-3-5-9-19)24-11-7-6-10-23(21)24/h3-16,18H,2,17H2,1H3,(H,33,34)/b25-16-,29-28+
• InChIKey: IRBFTFLNSGILOZ-PDSYLDJCSA-N
• XLogP: 6.01
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	6.01
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 4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6208643) is 4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1.

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

The InChIKey is IRBFTFLNSGILOZ-PDSYLDJCSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-2-31-26(32)25(35-28(31)29-22-14-12-20(13-15-22)27(33)34)16-21-18-30(17-19-8-4-3-5-9-19)24-11-7-6-10-23(21)24/h3-16,18H,2,17H2,1H3,(H,33,34)/b25-16-,29-28+.

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

4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 481.58 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6208643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).