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

C28H22ClN3O4S — CID 3529985

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

methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3529985) has the molecular formula C28H22ClN3O4S and a molecular weight of 532.02 g/mol. Its IUPAC name is methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3529985
• Molecular Formula: C28H22ClN3O4S
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.10
• IUPAC Name: methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCN1C(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)S/C1=N\c1cccc(C(=O)OC)c1
• InChI: InChI=1S/C28H22ClN3O4S/c1-3-32-26(33)25(37-28(32)31-23-6-4-5-20(14-23)27(34)35-2)15-21-13-22(29)11-12-24(21)36-17-19-9-7-18(16-30)8-10-19/h4-15H,3,17H2,1-2H3/b25-15?,31-28-
• InChIKey: MTBRGEHLMXEFOE-UAXSOMEVSA-N
• XLogP: 6.20
• TPSA: 91.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	6.20
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-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3529985) is methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN1C(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)S/C1=N\c1cccc(C(=O)OC)c1.

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

The InChIKey is MTBRGEHLMXEFOE-UAXSOMEVSA-N. The full InChI is InChI=1S/C28H22ClN3O4S/c1-3-32-26(33)25(37-28(32)31-23-6-4-5-20(14-23)27(34)35-2)15-21-13-22(29)11-12-24(21)36-17-19-9-7-18(16-30)8-10-19/h4-15H,3,17H2,1-2H3/b25-15?,31-28-.

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

methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 532.02 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3529985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).