methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C28H20BrNO6S — CID 126392044

About methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126392044) has the molecular formula C28H20BrNO6S and a molecular weight of 578.44 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126392044
• Molecular Formula: C28H20BrNO6S
• Molecular Weight: 578.44 g/mol
• Exact Mass: 577.02
• IUPAC Name: methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(Br)c3)C2=O)o1
• InChI: InChI=1S/C28H20BrNO6S/c1-34-27(32)24-11-9-21(36-24)15-30-26(31)25(37-28(30)33)14-17-7-10-23(22(29)13-17)35-16-18-6-8-19-4-2-3-5-20(19)12-18/h2-14H,15-16H2,1H3/b25-14+
• InChIKey: BQVVYXJCUCCEPI-AFUMVMLFSA-N
• XLogP: 6.80
• TPSA: 86.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.44
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126392044) is methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(Br)c3)C2=O)o1.

What is the InChIKey of methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The InChIKey is BQVVYXJCUCCEPI-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H20BrNO6S/c1-34-27(32)24-11-9-21(36-24)15-30-26(31)25(37-28(30)33)14-17-7-10-23(22(29)13-17)35-16-18-6-8-19-4-2-3-5-20(19)12-18/h2-14H,15-16H2,1H3/b25-14+.

What are the key properties of methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 578.44 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126392044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).