2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide

C25H25BrN2O4S2 — CID 126237924

About 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126237924) has the molecular formula C25H25BrN2O4S2 and a molecular weight of 561.52 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126237924
• Molecular Formula: C25H25BrN2O4S2
• Molecular Weight: 561.52 g/mol
• Exact Mass: 560.04
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)SC1=S
• InChI: InChI=1S/C25H25BrN2O4S2/c1-5-9-28-24(30)21(34-25(28)33)13-17-11-19(26)23(20(12-17)31-6-2)32-14-22(29)27-18-8-7-15(3)16(4)10-18/h5,7-8,10-13H,1,6,9,14H2,2-4H3,(H,27,29)/b21-13-
• InChIKey: LXPYABFXJUCYBU-BKUYFWCQSA-N
• XLogP: 5.87
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	5.87
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': 'isolated_alkene', '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-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126237924) is 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)SC1=S.

What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is LXPYABFXJUCYBU-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H25BrN2O4S2/c1-5-9-28-24(30)21(34-25(28)33)13-17-11-19(26)23(20(12-17)31-6-2)32-14-22(29)27-18-8-7-15(3)16(4)10-18/h5,7-8,10-13H,1,6,9,14H2,2-4H3,(H,27,29)/b21-13-.

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

2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 561.52 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126237924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).