methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H20BrNO5S2 — CID 126344121

About methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126344121) has the molecular formula C22H20BrNO5S2 and a molecular weight of 522.44 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126344121
• Molecular Formula: C22H20BrNO5S2
• Molecular Weight: 522.44 g/mol
• Exact Mass: 521.00
• IUPAC Name: methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OC
• InChI: InChI=1S/C22H20BrNO5S2/c1-4-28-17-10-14(9-16(23)20(17)29-12-19(25)27-3)11-18-21(26)24(22(30)31-18)15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3/b18-11+
• InChIKey: ATQBPNMWZSHZQH-WOJGMQOQSA-N
• XLogP: 5.11
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126344121) is methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is ATQBPNMWZSHZQH-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H20BrNO5S2/c1-4-28-17-10-14(9-16(23)20(17)29-12-19(25)27-3)11-18-21(26)24(22(30)31-18)15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3/b18-11+.

What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 522.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126344121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).