2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide

C27H23BrN2O4S2 — CID 126238276

About 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide

2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126238276) has the molecular formula C27H23BrN2O4S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126238276
• Molecular Formula: C27H23BrN2O4S2
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.03
• IUPAC Name: 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H23BrN2O4S2/c1-16-9-10-21(17(2)11-16)30-26(32)23(36-27(30)35)14-18-12-20(28)25(22(13-18)33-3)34-15-24(31)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,29,31)/b23-14-
• InChIKey: NXEFXTXSUGZRLH-UCQKPKSFSA-N
• XLogP: 6.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	6.50
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-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 126238276) is 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is NXEFXTXSUGZRLH-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H23BrN2O4S2/c1-16-9-10-21(17(2)11-16)30-26(32)23(36-27(30)35)14-18-12-20(28)25(22(13-18)33-3)34-15-24(31)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,29,31)/b23-14-.

What are the key properties of 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 583.53 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126238276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).