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

C27H20BrN3O4S — CID 4203151

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

methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4203151) has the molecular formula C27H20BrN3O4S and a molecular weight of 562.45 g/mol. Its IUPAC name is methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4203151
• Molecular Formula: C27H20BrN3O4S
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.04
• IUPAC Name: methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1cccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)C(=O)N2C)c1
• InChI: InChI=1S/C27H20BrN3O4S/c1-31-25(32)24(36-27(31)30-21-9-5-8-18(14-21)26(33)34-2)13-17-10-11-23(22(28)12-17)35-16-20-7-4-3-6-19(20)15-29/h3-14H,16H2,1-2H3/b24-13?,30-27-
• InChIKey: QZIHMLWGQOMMBO-FLQPOQJHSA-N
• XLogP: 5.92
• TPSA: 91.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	5.92
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 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4203151) is methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1cccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)C(=O)N2C)c1.

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

The InChIKey is QZIHMLWGQOMMBO-FLQPOQJHSA-N. The full InChI is InChI=1S/C27H20BrN3O4S/c1-31-25(32)24(36-27(31)30-21-9-5-8-18(14-21)26(33)34-2)13-17-10-11-23(22(28)12-17)35-16-20-7-4-3-6-19(20)15-29/h3-14H,16H2,1-2H3/b24-13?,30-27-.

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

methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 562.45 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4203151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).