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

C32H28N2O5S — CID 6210416

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

ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6210416) has the molecular formula C32H28N2O5S and a molecular weight of 552.65 g/mol. Its IUPAC name is ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6210416
• Molecular Formula: C32H28N2O5S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.17
• IUPAC Name: ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(OC)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C32H28N2O5S/c1-4-38-31(36)24-12-14-26(15-13-24)33-32-34(2)30(35)29(40-32)19-21-10-16-27(28(18-21)37-3)39-20-22-9-11-23-7-5-6-8-25(23)17-22/h5-19H,4,20H2,1-3H3/b29-19+,33-32-
• InChIKey: RVFPGIYGVCDGOC-IAEVOFLSSA-N
• XLogP: 6.84
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.84
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 ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6210416) is ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(OC)c3)C(=O)N2C)cc1.

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

The InChIKey is RVFPGIYGVCDGOC-IAEVOFLSSA-N. The full InChI is InChI=1S/C32H28N2O5S/c1-4-38-31(36)24-12-14-26(15-13-24)33-32-34(2)30(35)29(40-32)19-21-10-16-27(28(18-21)37-3)39-20-22-9-11-23-7-5-6-8-25(23)17-22/h5-19H,4,20H2,1-3H3/b29-19+,33-32-.

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

ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 552.65 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6210416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).