methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate

C20H14BrNO6S2 — CID 126338521

About methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate

methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate (PubChem CID 126338521) has the molecular formula C20H14BrNO6S2 and a molecular weight of 508.37 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
• PubChem CID: 126338521
• Molecular Formula: C20H14BrNO6S2
• Molecular Weight: 508.37 g/mol
• Exact Mass: 506.94
• IUPAC Name: methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
• SMILES: COC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1Br
• InChI: InChI=1S/C20H14BrNO6S2/c1-25-18(23)9-26-14-4-2-11(6-13(14)21)7-17-19(24)22(20(29)30-17)12-3-5-15-16(8-12)28-10-27-15/h2-8H,9-10H2,1H3/b17-7+
• InChIKey: QWGSYMPIZCRHAE-REZTVBANSA-N
• XLogP: 4.14
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate (CID 126338521) is methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate is COC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1Br.

What is the InChIKey of methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate?

The InChIKey is QWGSYMPIZCRHAE-REZTVBANSA-N. The full InChI is InChI=1S/C20H14BrNO6S2/c1-25-18(23)9-26-14-4-2-11(6-13(14)21)7-17-19(24)22(20(29)30-17)12-3-5-15-16(8-12)28-10-27-15/h2-8H,9-10H2,1H3/b17-7+.

What are the key properties of methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate?

methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate has a molecular weight of 508.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate is sourced from PubChem (CID 126338521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).