2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C20H13BrF3NO5S2 — CID 50871202

About 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 50871202) has the molecular formula C20H13BrF3NO5S2 and a molecular weight of 548.36 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 50871202
• Molecular Formula: C20H13BrF3NO5S2
• Molecular Weight: 548.36 g/mol
• Exact Mass: 546.94
• IUPAC Name: 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(Br)c1OCC(=O)O
• InChI: InChI=1S/C20H13BrF3NO5S2/c1-29-14-6-10(5-13(21)17(14)30-9-16(26)27)7-15-18(28)25(19(31)32-15)12-4-2-3-11(8-12)20(22,23)24/h2-8H,9H2,1H3,(H,26,27)/b15-7+
• InChIKey: XOROTZANGBHHIM-VIZOYTHASA-N
• XLogP: 5.35
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.36
LogP ≤ 5	5.35
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-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 50871202) is 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(Br)c1OCC(=O)O.

What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is XOROTZANGBHHIM-VIZOYTHASA-N. The full InChI is InChI=1S/C20H13BrF3NO5S2/c1-29-14-6-10(5-13(21)17(14)30-9-16(26)27)7-15-18(28)25(19(31)32-15)12-4-2-3-11(8-12)20(22,23)24/h2-8H,9H2,1H3,(H,26,27)/b15-7+.

What are the key properties of 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 548.36 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 50871202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).