N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C26H27BrN2O3S2 — CID 126347526

About N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126347526) has the molecular formula C26H27BrN2O3S2 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126347526
• Molecular Formula: C26H27BrN2O3S2
• Molecular Weight: 559.55 g/mol
• Exact Mass: 558.06
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3\SC(=S)N(C4CCCCC4)C3=O)cc2)cc1C
• InChI: InChI=1S/C26H27BrN2O3S2/c1-16-12-21(27)22(13-17(16)2)28-24(30)15-32-20-10-8-18(9-11-20)14-23-25(31)29(26(33)34-23)19-6-4-3-5-7-19/h8-14,19H,3-7,15H2,1-2H3,(H,28,30)/b23-14-
• InChIKey: AXBMUUNNOLHDSC-UCQKPKSFSA-N
• XLogP: 6.62
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126347526) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3\SC(=S)N(C4CCCCC4)C3=O)cc2)cc1C.

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

The InChIKey is AXBMUUNNOLHDSC-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H27BrN2O3S2/c1-16-12-21(27)22(13-17(16)2)28-24(30)15-32-20-10-8-18(9-11-20)14-23-25(31)29(26(33)34-23)19-6-4-3-5-7-19/h8-14,19H,3-7,15H2,1-2H3,(H,28,30)/b23-14-.

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 559.55 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126347526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).