2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

C20H16BrNO5S2 — CID 27421273

About 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 27421273) has the molecular formula C20H16BrNO5S2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
• PubChem CID: 27421273
• Molecular Formula: C20H16BrNO5S2
• Molecular Weight: 494.39 g/mol
• Exact Mass: 492.97
• IUPAC Name: 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)O
• InChI: InChI=1S/C20H16BrNO5S2/c1-2-26-16-8-12(6-7-15(16)27-11-18(23)24)9-17-19(25)22(20(28)29-17)14-5-3-4-13(21)10-14/h3-10H,2,11H2,1H3,(H,23,24)/b17-9+
• InChIKey: HYJLVGOAIQUWCZ-RQZCQDPDSA-N
• XLogP: 4.72
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (CID 27421273) is 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The InChIKey is HYJLVGOAIQUWCZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H16BrNO5S2/c1-2-26-16-8-12(6-7-15(16)27-11-18(23)24)9-17-19(25)22(20(28)29-17)14-5-3-4-13(21)10-14/h3-10H,2,11H2,1H3,(H,23,24)/b17-9+.

What are the key properties of 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 494.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 27421273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).