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

C28H22ClN3O3S — CID 126059773

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

4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126059773) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is 4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126059773
• Molecular Formula: C28H22ClN3O3S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.11
• IUPAC Name: 4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)S/C1=N\c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H22ClN3O3S/c1-2-32-26(33)25(36-28(32)30-21-13-11-18(12-14-21)27(34)35)15-20-17-31(24-10-6-4-8-22(20)24)16-19-7-3-5-9-23(19)29/h3-15,17H,2,16H2,1H3,(H,34,35)/b25-15+,30-28-
• InChIKey: JHNKNDGQMFFVGT-GSYGROADSA-N
• XLogP: 6.67
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	6.67
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-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126059773) is 4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)S/C1=N\c1ccc(C(=O)O)cc1.

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

The InChIKey is JHNKNDGQMFFVGT-GSYGROADSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-2-32-26(33)25(36-28(32)30-21-13-11-18(12-14-21)27(34)35)15-20-17-31(24-10-6-4-8-22(20)24)16-19-7-3-5-9-23(19)29/h3-15,17H,2,16H2,1H3,(H,34,35)/b25-15+,30-28-.

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

4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 516.02 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126059773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).