methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

C20H19BrN2O5S2 — CID 126208311

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

methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 126208311) has the molecular formula C20H19BrN2O5S2 and a molecular weight of 511.42 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126208311
• Molecular Formula: C20H19BrN2O5S2
• Molecular Weight: 511.42 g/mol
• Exact Mass: 509.99
• IUPAC Name: methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1cc(Br)c(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1OC
• InChI: InChI=1S/C20H19BrN2O5S2/c1-11-5-6-12(2)22(11)23-19(25)17(30-20(23)29)8-13-7-15(26-3)16(9-14(13)21)28-10-18(24)27-4/h5-9H,10H2,1-4H3/b17-8+
• InChIKey: ZJWAIKLJUWBPPI-CAOOACKPSA-N
• XLogP: 3.97
• TPSA: 70.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	3.97
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-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 126208311) is methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1cc(Br)c(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1OC.

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

The InChIKey is ZJWAIKLJUWBPPI-CAOOACKPSA-N. The full InChI is InChI=1S/C20H19BrN2O5S2/c1-11-5-6-12(2)22(11)23-19(25)17(30-20(23)29)8-13-7-15(26-3)16(9-14(13)21)28-10-18(24)27-4/h5-9H,10H2,1-4H3/b17-8+.

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

methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 511.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-bromo-4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126208311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).