methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate

C20H22BrNO5S2 — CID 126333041

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

methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate (PubChem CID 126333041) has the molecular formula C20H22BrNO5S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126333041
• Molecular Formula: C20H22BrNO5S2
• Molecular Weight: 500.44 g/mol
• Exact Mass: 499.01
• IUPAC Name: methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1cc(Br)c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1OC
• InChI: InChI=1S/C20H22BrNO5S2/c1-25-15-8-12(14(21)10-16(15)27-11-18(23)26-2)9-17-19(24)22(20(28)29-17)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3/b17-9-
• InChIKey: GCLOEXVLVNUCLL-MFOYZWKCSA-N
• XLogP: 4.54
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	4.54
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-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate (CID 126333041) is methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1cc(Br)c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1OC.

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

The InChIKey is GCLOEXVLVNUCLL-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H22BrNO5S2/c1-25-15-8-12(14(21)10-16(15)27-11-18(23)26-2)9-17-19(24)22(20(28)29-17)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3/b17-9-.

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

methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate has a molecular weight of 500.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126333041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).