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

C30H23BrN2O4S — CID 126067788

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

3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126067788) has the molecular formula C30H23BrN2O4S and a molecular weight of 587.50 g/mol. Its IUPAC name is 3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126067788
• Molecular Formula: C30H23BrN2O4S
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.06
• IUPAC Name: 3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc23)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C30H23BrN2O4S/c1-2-33-28(34)27(38-30(33)32-23-8-5-7-21(16-23)29(35)36)17-25-24-9-4-3-6-20(24)12-15-26(25)37-18-19-10-13-22(31)14-11-19/h3-17H,2,18H2,1H3,(H,35,36)/b27-17+,32-30-
• InChIKey: WYLRDYKYFZYJHH-FLNDSNKGSA-N
• XLogP: 7.50
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	7.50
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-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126067788) is 3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc23)S/C1=N\c1cccc(C(=O)O)c1.

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

The InChIKey is WYLRDYKYFZYJHH-FLNDSNKGSA-N. The full InChI is InChI=1S/C30H23BrN2O4S/c1-2-33-28(34)27(38-30(33)32-23-8-5-7-21(16-23)29(35)36)17-25-24-9-4-3-6-20(24)12-15-26(25)37-18-19-10-13-22(31)14-11-19/h3-17H,2,18H2,1H3,(H,35,36)/b27-17+,32-30-.

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

3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 587.50 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126067788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).