4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C29H25BrN2O7S — CID 6208918

About 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 6208918) has the molecular formula C29H25BrN2O7S and a molecular weight of 625.50 g/mol. Its IUPAC name is 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 6208918
• Molecular Formula: C29H25BrN2O7S
• Molecular Weight: 625.50 g/mol
• Exact Mass: 624.06
• IUPAC Name: 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H25BrN2O7S/c1-4-38-23-13-20(22(30)15-24(23)39-16-17-5-7-18(8-6-17)27(34)35)14-25-26(33)32(2)29(40-25)31-21-11-9-19(10-12-21)28(36)37-3/h5-15H,4,16H2,1-3H3,(H,34,35)/b25-14-,31-29+
• InChIKey: MVPRBHABDBMSJO-IZDTYNSGSA-N
• XLogP: 6.15
• TPSA: 114.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.50
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 6208918) is 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is MVPRBHABDBMSJO-IZDTYNSGSA-N. The full InChI is InChI=1S/C29H25BrN2O7S/c1-4-38-23-13-20(22(30)15-24(23)39-16-17-5-7-18(8-6-17)27(34)35)14-25-26(33)32(2)29(40-25)31-21-11-9-19(10-12-21)28(36)37-3/h5-15H,4,16H2,1-3H3,(H,34,35)/b25-14-,31-29+.

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

4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 625.50 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6208918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).