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

C26H19BrCl2N2O4S — CID 4765206

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

methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4765206) has the molecular formula C26H19BrCl2N2O4S and a molecular weight of 606.33 g/mol. Its IUPAC name is methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4765206
• Molecular Formula: C26H19BrCl2N2O4S
• Molecular Weight: 606.33 g/mol
• Exact Mass: 603.96
• IUPAC Name: methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2\SC(=Cc3cc(Br)ccc3OCc3ccc(Cl)cc3Cl)C(=O)N2C)cc1
• InChI: InChI=1S/C26H19BrCl2N2O4S/c1-31-24(32)23(36-26(31)30-20-8-4-15(5-9-20)25(33)34-2)12-17-11-18(27)6-10-22(17)35-14-16-3-7-19(28)13-21(16)29/h3-13H,14H2,1-2H3/b23-12?,30-26-
• InChIKey: UDDCFBOALPGKRV-NPGWAKLFSA-N
• XLogP: 7.36
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.33
LogP ≤ 5	7.36
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-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4765206) is methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\SC(=Cc3cc(Br)ccc3OCc3ccc(Cl)cc3Cl)C(=O)N2C)cc1.

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

The InChIKey is UDDCFBOALPGKRV-NPGWAKLFSA-N. The full InChI is InChI=1S/C26H19BrCl2N2O4S/c1-31-24(32)23(36-26(31)30-20-8-4-15(5-9-20)25(33)34-2)12-17-11-18(27)6-10-22(17)35-14-16-3-7-19(28)13-21(16)29/h3-13H,14H2,1-2H3/b23-12?,30-26-.

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

methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 606.33 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4765206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).