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

C21H16BrN2O6S- — CID 7029230

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

2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 7029230) has the molecular formula C21H16BrN2O6S- and a molecular weight of 504.34 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 7029230
• Molecular Formula: C21H16BrN2O6S-
• Molecular Weight: 504.34 g/mol
• Exact Mass: 502.99
• IUPAC Name: 2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C21H17BrN2O6S/c1-12-2-5-14(6-3-12)23-18(25)10-24-20(28)17(31-21(24)29)9-13-4-7-16(15(22)8-13)30-11-19(26)27/h2-9H,10-11H2,1H3,(H,23,25)(H,26,27)/p-1/b17-9-
• InChIKey: SIEJCEULEWQMKQ-MFOYZWKCSA-M
• XLogP: 2.56
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.34
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
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 2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of 2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 7029230) is 2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for 2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1.

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

The InChIKey is SIEJCEULEWQMKQ-MFOYZWKCSA-M. The full InChI is InChI=1S/C21H17BrN2O6S/c1-12-2-5-14(6-3-12)23-18(25)10-24-20(28)17(31-21(24)29)9-13-4-7-16(15(22)8-13)30-11-19(26)27/h2-9H,10-11H2,1H3,(H,23,25)(H,26,27)/p-1/b17-9-.

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

2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 504.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 7029230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).