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

C28H21Cl2N3O3S — CID 6207798

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

3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6207798) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6207798
• Molecular Formula: C28H21Cl2N3O3S
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.07
• IUPAC Name: 3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C28H21Cl2N3O3S/c1-2-33-26(34)25(37-28(33)31-20-7-5-6-18(13-20)27(35)36)14-19-16-32(24-9-4-3-8-21(19)24)15-17-10-11-22(29)23(30)12-17/h3-14,16H,2,15H2,1H3,(H,35,36)/b25-14+,31-28-
• InChIKey: YXBQLSJXDXPUFF-FGZKNKNMSA-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 3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6207798) is 3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1.

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

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

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

3-[[(5E)-5-[[1-[(3,4-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 3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6207798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).