N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C20H15BrCl2N2O4S — CID 46496882

About N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 46496882) has the molecular formula C20H15BrCl2N2O4S and a molecular weight of 530.23 g/mol. Its IUPAC name is N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• PubChem CID: 46496882
• Molecular Formula: C20H15BrCl2N2O4S
• Molecular Weight: 530.23 g/mol
• Exact Mass: 527.93
• IUPAC Name: N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H15BrCl2N2O4S/c1-10(26)24-20-25-19(27)17(30-20)7-11-5-14(21)18(16(6-11)28-2)29-9-12-3-4-13(22)8-15(12)23/h3-8H,9H2,1-2H3,(H,24,25,26,27)/b17-7+
• InChIKey: PNDNXXDHIDYBMA-REZTVBANSA-N
• XLogP: 5.45
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.23
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 46496882) is N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The InChIKey is PNDNXXDHIDYBMA-REZTVBANSA-N. The full InChI is InChI=1S/C20H15BrCl2N2O4S/c1-10(26)24-20-25-19(27)17(30-20)7-11-5-14(21)18(16(6-11)28-2)29-9-12-3-4-13(22)8-15(12)23/h3-8H,9H2,1-2H3,(H,24,25,26,27)/b17-7+.

What are the key properties of N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 530.23 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46496882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).