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

C28H21Cl2N3O3S — CID 4765699

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

4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4765699) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4765699
• Molecular Formula: C28H21Cl2N3O3S
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.07
• IUPAC Name: 4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H21Cl2N3O3S/c1-2-33-26(34)25(37-28(33)31-21-11-8-17(9-12-21)27(35)36)13-19-16-32(24-6-4-3-5-22(19)24)15-18-7-10-20(29)14-23(18)30/h3-14,16H,2,15H2,1H3,(H,35,36)/b25-13?,31-28+
• InChIKey: CESUPRNFRLGPJO-FNRPXERTSA-N
• XLogP: 7.32
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	7.32
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-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4765699) is 4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S/C1=N/c1ccc(C(=O)O)cc1.

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

The InChIKey is CESUPRNFRLGPJO-FNRPXERTSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-2-33-26(34)25(37-28(33)31-21-11-8-17(9-12-21)27(35)36)13-19-16-32(24-6-4-3-5-22(19)24)15-18-7-10-20(29)14-23(18)30/h3-14,16H,2,15H2,1H3,(H,35,36)/b25-13?,31-28+.

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

4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 550.47 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4765699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).