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

C21H24BrNO5S2 — CID 126344671

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

methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate (PubChem CID 126344671) has the molecular formula C21H24BrNO5S2 and a molecular weight of 514.46 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate
• PubChem CID: 126344671
• Molecular Formula: C21H24BrNO5S2
• Molecular Weight: 514.46 g/mol
• Exact Mass: 513.03
• IUPAC Name: methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OCC(=O)OC
• InChI: InChI=1S/C21H24BrNO5S2/c1-3-27-16-10-13(9-15(22)19(16)28-12-18(24)26-2)11-17-20(25)23(21(29)30-17)14-7-5-4-6-8-14/h9-11,14H,3-8,12H2,1-2H3/b17-11+
• InChIKey: LQWXJJPEZJUICS-GZTJUZNOSA-N
• XLogP: 4.93
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	4.93
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-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate (CID 126344671) is methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate is CCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OCC(=O)OC.

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

The InChIKey is LQWXJJPEZJUICS-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H24BrNO5S2/c1-3-27-16-10-13(9-15(22)19(16)28-12-18(24)26-2)11-17-20(25)23(21(29)30-17)14-7-5-4-6-8-14/h9-11,14H,3-8,12H2,1-2H3/b17-11+.

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

methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 514.46 g/mol, XLogP of 4.93, 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-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126344671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).