ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C25H27BrN2O4S — CID 3906934

About ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3906934) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3906934
• Molecular Formula: C25H27BrN2O4S
• Molecular Weight: 531.47 g/mol
• Exact Mass: 530.09
• IUPAC Name: ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCCCOc1ccc(Br)cc1C=C1S/C(=N\c2cccc(C(=O)OCC)c2)N(CC)C1=O
• InChI: InChI=1S/C25H27BrN2O4S/c1-4-7-13-32-21-12-11-19(26)14-18(21)16-22-23(29)28(5-2)25(33-22)27-20-10-8-9-17(15-20)24(30)31-6-3/h8-12,14-16H,4-7,13H2,1-3H3/b22-16?,27-25-
• InChIKey: XDMVEEANBNJTLN-HDBDFWNXSA-N
• XLogP: 6.43
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3906934) is ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCCCOc1ccc(Br)cc1C=C1S/C(=N\c2cccc(C(=O)OCC)c2)N(CC)C1=O.

What is the InChIKey of ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is XDMVEEANBNJTLN-HDBDFWNXSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-4-7-13-32-21-12-11-19(26)14-18(21)16-22-23(29)28(5-2)25(33-22)27-20-10-8-9-17(15-20)24(30)31-6-3/h8-12,14-16H,4-7,13H2,1-3H3/b22-16?,27-25-.

What are the key properties of ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 531.47 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[(5-bromo-2-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3906934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).