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

C27H23BrN2O4S — CID 5032082

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

ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5032082) has the molecular formula C27H23BrN2O4S and a molecular weight of 551.46 g/mol. Its IUPAC name is ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 5032082
• Molecular Formula: C27H23BrN2O4S
• Molecular Weight: 551.46 g/mol
• Exact Mass: 550.06
• IUPAC Name: ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2/SC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)N2C)c1
• InChI: InChI=1S/C27H23BrN2O4S/c1-3-33-26(32)20-8-6-9-22(15-20)29-27-30(2)25(31)24(35-27)16-19-7-4-5-10-23(19)34-17-18-11-13-21(28)14-12-18/h4-16H,3,17H2,1-2H3/b24-16?,29-27+
• InChIKey: VVUHKJLIRMSMID-ZFNRQVIGSA-N
• XLogP: 6.44
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	6.44
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 ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5032082) is ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2/SC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)N2C)c1.

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

The InChIKey is VVUHKJLIRMSMID-ZFNRQVIGSA-N. The full InChI is InChI=1S/C27H23BrN2O4S/c1-3-33-26(32)20-8-6-9-22(15-20)29-27-30(2)25(31)24(35-27)16-19-7-4-5-10-23(19)34-17-18-11-13-21(28)14-12-18/h4-16H,3,17H2,1-2H3/b24-16?,29-27+.

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

ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 551.46 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5032082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).