3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C29H25BrN2O7S — CID 6184775

About 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 6184775) has the molecular formula C29H25BrN2O7S and a molecular weight of 625.50 g/mol. Its IUPAC name is 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 6184775
• Molecular Formula: C29H25BrN2O7S
• Molecular Weight: 625.50 g/mol
• Exact Mass: 624.06
• IUPAC Name: 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C29H25BrN2O7S/c1-3-38-23-13-19(12-22(30)26(23)39-16-18-5-4-6-20(11-18)28(35)36)14-24-27(34)32(29(37)40-24)15-25(33)31-21-9-7-17(2)8-10-21/h4-14H,3,15-16H2,1-2H3,(H,31,33)(H,35,36)/b24-14-
• InChIKey: XSYFDYWQNIHTGU-OYKKKHCWSA-N
• XLogP: 6.11
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.50
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 6184775) is 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is XSYFDYWQNIHTGU-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H25BrN2O7S/c1-3-38-23-13-19(12-22(30)26(23)39-16-18-5-4-6-20(11-18)28(35)36)14-24-27(34)32(29(37)40-24)15-25(33)31-21-9-7-17(2)8-10-21/h4-14H,3,15-16H2,1-2H3,(H,31,33)(H,35,36)/b24-14-.

What are the key properties of 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 625.50 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6184775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).