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

C28H24BrIN2O5S — CID 6208755

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

methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6208755) has the molecular formula C28H24BrIN2O5S and a molecular weight of 707.38 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6208755
• Molecular Formula: C28H24BrIN2O5S
• Molecular Weight: 707.38 g/mol
• Exact Mass: 705.96
• IUPAC Name: methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C28H24BrIN2O5S/c1-4-36-23-14-18(13-22(30)25(23)37-16-17-5-9-20(29)10-6-17)15-24-26(33)32(2)28(38-24)31-21-11-7-19(8-12-21)27(34)35-3/h5-15H,4,16H2,1-3H3/b24-15-,31-28+
• InChIKey: LFQKEKNENKHKLM-HEDWIIGZSA-N
• XLogP: 7.05
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.38
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6208755) is methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(I)c1OCc1ccc(Br)cc1.

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

The InChIKey is LFQKEKNENKHKLM-HEDWIIGZSA-N. The full InChI is InChI=1S/C28H24BrIN2O5S/c1-4-36-23-14-18(13-22(30)25(23)37-16-17-5-9-20(29)10-6-17)15-24-26(33)32(2)28(38-24)31-21-11-7-19(8-12-21)27(34)35-3/h5-15H,4,16H2,1-3H3/b24-15-,31-28+.

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

methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 707.38 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6208755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).