5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

C25H19BrN2O8S — CID 126391309

About 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126391309) has the molecular formula C25H19BrN2O8S and a molecular weight of 587.40 g/mol. Its IUPAC name is 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 126391309
• Molecular Formula: C25H19BrN2O8S
• Molecular Weight: 587.40 g/mol
• Exact Mass: 586.00
• IUPAC Name: 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C25H19BrN2O8S/c1-34-20-10-14(2-8-18(20)35-13-17-7-9-19(36-17)24(31)32)11-21-23(30)28(25(33)37-21)12-22(29)27-16-5-3-15(26)4-6-16/h2-11H,12-13H2,1H3,(H,27,29)(H,31,32)/b21-11-
• InChIKey: XGPDAEYJUXRAQH-NHDPSOOVSA-N
• XLogP: 5.00
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.40
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 126391309) is 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The InChIKey is XGPDAEYJUXRAQH-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H19BrN2O8S/c1-34-20-10-14(2-8-18(20)35-13-17-7-9-19(36-17)24(31)32)11-21-23(30)28(25(33)37-21)12-22(29)27-16-5-3-15(26)4-6-16/h2-11H,12-13H2,1H3,(H,27,29)(H,31,32)/b21-11-.

What are the key properties of 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 587.40 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126391309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).