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

C29H27BrN2O5S — CID 4013289

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

methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4013289) has the molecular formula C29H27BrN2O5S and a molecular weight of 595.52 g/mol. Its IUPAC name is methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4013289
• Molecular Formula: C29H27BrN2O5S
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.08
• IUPAC Name: methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOc1cc(C=C2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C29H27BrN2O5S/c1-4-32-27(33)26(38-29(32)31-23-13-9-21(10-14-23)28(34)35-3)17-20-8-15-24(25(16-20)36-5-2)37-18-19-6-11-22(30)12-7-19/h6-17H,4-5,18H2,1-3H3/b26-17?,31-29-
• InChIKey: DOQPZHFPDDDCJP-YJACFILJSA-N
• XLogP: 6.84
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	6.84
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 methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4013289) is methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1cc(C=C2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCc1ccc(Br)cc1.

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

The InChIKey is DOQPZHFPDDDCJP-YJACFILJSA-N. The full InChI is InChI=1S/C29H27BrN2O5S/c1-4-32-27(33)26(38-29(32)31-23-13-9-21(10-14-23)28(34)35-3)17-20-8-15-24(25(16-20)36-5-2)37-18-19-6-11-22(30)12-7-19/h6-17H,4-5,18H2,1-3H3/b26-17?,31-29-.

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

methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 595.52 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4013289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).