4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C25H24BrNO6S2 — CID 126082651

About 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126082651) has the molecular formula C25H24BrNO6S2 and a molecular weight of 578.51 g/mol. Its IUPAC name is 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126082651
• Molecular Formula: C25H24BrNO6S2
• Molecular Weight: 578.51 g/mol
• Exact Mass: 577.02
• IUPAC Name: 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H24BrNO6S2/c1-2-31-20-10-17(11-22-23(28)27(25(34)35-22)13-18-4-3-9-32-18)19(26)12-21(20)33-14-15-5-7-16(8-6-15)24(29)30/h5-8,10-12,18H,2-4,9,13-14H2,1H3,(H,29,30)/b22-11-/t18-/m1/s1
• InChIKey: AHGUJGYPUXAUNN-DSDJNCIMSA-N
• XLogP: 5.51
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126082651) is 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is AHGUJGYPUXAUNN-DSDJNCIMSA-N. The full InChI is InChI=1S/C25H24BrNO6S2/c1-2-31-20-10-17(11-22-23(28)27(25(34)35-22)13-18-4-3-9-32-18)19(26)12-21(20)33-14-15-5-7-16(8-6-15)24(29)30/h5-8,10-12,18H,2-4,9,13-14H2,1H3,(H,29,30)/b22-11-/t18-/m1/s1.

What are the key properties of 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 578.51 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126082651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).