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

C25H27BrN2O5S — CID 3391109

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

ethyl 3-[[5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3391109) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is ethyl 3-[[5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3391109
• Molecular Formula: C25H27BrN2O5S
• Molecular Weight: 547.47 g/mol
• Exact Mass: 546.08
• IUPAC Name: ethyl 3-[[5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2\SC(=Cc3cc(Br)c(OC(C)C)c(OC)c3)C(=O)N2CC)c1
• InChI: InChI=1S/C25H27BrN2O5S/c1-6-28-23(29)21(13-16-11-19(26)22(33-15(3)4)20(12-16)31-5)34-25(28)27-18-10-8-9-17(14-18)24(30)32-7-2/h8-15H,6-7H2,1-5H3/b21-13?,27-25-
• InChIKey: WENLGMVOLCREFP-ZCTLVJCISA-N
• XLogP: 6.05
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	6.05
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-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3391109) is ethyl 3-[[5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2\SC(=Cc3cc(Br)c(OC(C)C)c(OC)c3)C(=O)N2CC)c1.

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

The InChIKey is WENLGMVOLCREFP-ZCTLVJCISA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-6-28-23(29)21(13-16-11-19(26)22(33-15(3)4)20(12-16)31-5)34-25(28)27-18-10-8-9-17(14-18)24(30)32-7-2/h8-15H,6-7H2,1-5H3/b21-13?,27-25-.

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

ethyl 3-[[5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 547.47 g/mol, XLogP of 6.05, 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-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3391109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).