4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H20BrNO9S — CID 126392158

About 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126392158) has the molecular formula C26H20BrNO9S and a molecular weight of 602.42 g/mol. Its IUPAC name is 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126392158
• Molecular Formula: C26H20BrNO9S
• Molecular Weight: 602.42 g/mol
• Exact Mass: 601.00
• IUPAC Name: 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)o1
• InChI: InChI=1S/C26H20BrNO9S/c1-34-20-10-15(9-18(27)22(20)36-13-14-3-5-16(6-4-14)24(30)31)11-21-23(29)28(26(33)38-21)12-17-7-8-19(37-17)25(32)35-2/h3-11H,12-13H2,1-2H3,(H,30,31)/b21-11+
• InChIKey: XGFBRWOPSZXJDI-SRZZPIQSSA-N
• XLogP: 5.35
• TPSA: 132.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.42
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126392158) is 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)o1.

What is the InChIKey of 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is XGFBRWOPSZXJDI-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H20BrNO9S/c1-34-20-10-15(9-18(27)22(20)36-13-14-3-5-16(6-4-14)24(30)31)11-21-23(29)28(26(33)38-21)12-17-7-8-19(37-17)25(32)35-2/h3-11H,12-13H2,1-2H3,(H,30,31)/b21-11+.

What are the key properties of 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 602.42 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126392158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).