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

C26H21BrN2O4S — CID 6210406

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

methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6210406) has the molecular formula C26H21BrN2O4S and a molecular weight of 537.44 g/mol. Its IUPAC name is methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6210406
• Molecular Formula: C26H21BrN2O4S
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.04
• IUPAC Name: methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)N2C)cc1
• InChI: InChI=1S/C26H21BrN2O4S/c1-29-24(30)23(34-26(29)28-21-11-7-19(8-12-21)25(31)32-2)15-17-5-13-22(14-6-17)33-16-18-3-9-20(27)10-4-18/h3-15H,16H2,1-2H3/b23-15+,28-26-
• InChIKey: VCOZWWHWGUWBOB-KIZKDISCSA-N
• XLogP: 6.05
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6210406) is methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)N2C)cc1.

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

The InChIKey is VCOZWWHWGUWBOB-KIZKDISCSA-N. The full InChI is InChI=1S/C26H21BrN2O4S/c1-29-24(30)23(34-26(29)28-21-11-7-19(8-12-21)25(31)32-2)15-17-5-13-22(14-6-17)33-16-18-3-9-20(27)10-4-18/h3-15H,16H2,1-2H3/b23-15+,28-26-.

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

methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 537.44 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6210406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).