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

C24H25BrN2O5S — CID 3905247

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

ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3905247) has the molecular formula C24H25BrN2O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3905247
• Molecular Formula: C24H25BrN2O5S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.07
• IUPAC Name: ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCCOc1c(Br)cc(C=C2S/C(=N/c3cccc(C(=O)OCC)c3)N(C)C2=O)cc1OC
• InChI: InChI=1S/C24H25BrN2O5S/c1-5-10-32-21-18(25)11-15(12-19(21)30-4)13-20-22(28)27(3)24(33-20)26-17-9-7-8-16(14-17)23(29)31-6-2/h7-9,11-14H,5-6,10H2,1-4H3/b20-13?,26-24+
• InChIKey: YNZRNIDIDISZCW-JSQFNRLWSA-N
• XLogP: 5.66
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3905247) is ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCCOc1c(Br)cc(C=C2S/C(=N/c3cccc(C(=O)OCC)c3)N(C)C2=O)cc1OC.

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

The InChIKey is YNZRNIDIDISZCW-JSQFNRLWSA-N. The full InChI is InChI=1S/C24H25BrN2O5S/c1-5-10-32-21-18(25)11-15(12-19(21)30-4)13-20-22(28)27(3)24(33-20)26-17-9-7-8-16(14-17)23(29)31-6-2/h7-9,11-14H,5-6,10H2,1-4H3/b20-13?,26-24+.

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

ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 533.44 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3905247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).