methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

C21H16BrCl2NO6S — CID 124666601

About methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 124666601) has the molecular formula C21H16BrCl2NO6S and a molecular weight of 561.24 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
• PubChem CID: 124666601
• Molecular Formula: C21H16BrCl2NO6S
• Molecular Weight: 561.24 g/mol
• Exact Mass: 558.93
• IUPAC Name: methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C21H16BrCl2NO6S/c1-29-16-6-12(13(22)8-17(16)31-10-19(26)30-2)7-18-20(27)25(21(28)32-18)9-11-3-4-14(23)15(24)5-11/h3-8H,9-10H2,1-2H3/b18-7+
• InChIKey: NLGSHNJQLPVZBY-CNHKJKLMSA-N
• XLogP: 5.55
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.24
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
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 methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 124666601) is methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1OC.

What is the InChIKey of methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

The InChIKey is NLGSHNJQLPVZBY-CNHKJKLMSA-N. The full InChI is InChI=1S/C21H16BrCl2NO6S/c1-29-16-6-12(13(22)8-17(16)31-10-19(26)30-2)7-18-20(27)25(21(28)32-18)9-11-3-4-14(23)15(24)5-11/h3-8H,9-10H2,1-2H3/b18-7+.

What are the key properties of methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 561.24 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-bromo-4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 124666601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).