ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate

C23H19BrN2O8S — CID 126157043

About ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate

ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate (PubChem CID 126157043) has the molecular formula C23H19BrN2O8S and a molecular weight of 563.38 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate
• PubChem CID: 126157043
• Molecular Formula: C23H19BrN2O8S
• Molecular Weight: 563.38 g/mol
• Exact Mass: 562.00
• IUPAC Name: ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C23H19BrN2O8S/c1-2-31-21(28)11-32-16-5-3-14(24)7-13(16)8-19-22(29)26(23(30)35-19)10-20(27)25-15-4-6-17-18(9-15)34-12-33-17/h3-9H,2,10-12H2,1H3,(H,25,27)/b19-8+
• InChIKey: DMGBORUCDOPAHH-UFWORHAWSA-N
• XLogP: 3.79
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.38
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate?

The IUPAC name of ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate (CID 126157043) is ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate?

The InChIKey is DMGBORUCDOPAHH-UFWORHAWSA-N. The full InChI is InChI=1S/C23H19BrN2O8S/c1-2-31-21(28)11-32-16-5-3-14(24)7-13(16)8-19-22(29)26(23(30)35-19)10-20(27)25-15-4-6-17-18(9-15)34-12-33-17/h3-9H,2,10-12H2,1H3,(H,25,27)/b19-8+.

What are the key properties of ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate?

ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate has a molecular weight of 563.38 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate is sourced from PubChem (CID 126157043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).