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

C27H23ClN2O4S — CID 4689659

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

methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4689659) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4689659
• Molecular Formula: C27H23ClN2O4S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.11
• IUPAC Name: methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCN1C(=O)C(=Cc2ccccc2OCc2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)OC)c1
• InChI: InChI=1S/C27H23ClN2O4S/c1-3-30-25(31)24(35-27(30)29-22-9-6-8-20(15-22)26(32)33-2)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: PNIJVWSGUVQGJH-LAVRLQIKSA-N
• XLogP: 6.33
• 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	507.01
LogP ≤ 5	6.33
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 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4689659) is methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN1C(=O)C(=Cc2ccccc2OCc2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)OC)c1.

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

The InChIKey is PNIJVWSGUVQGJH-LAVRLQIKSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-3-30-25(31)24(35-27(30)29-22-9-6-8-20(15-22)26(32)33-2)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 methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 507.01 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4689659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).