N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C21H18BrN3O6S — CID 126030512

About N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 126030512) has the molecular formula C21H18BrN3O6S and a molecular weight of 520.36 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• PubChem CID: 126030512
• Molecular Formula: C21H18BrN3O6S
• Molecular Weight: 520.36 g/mol
• Exact Mass: 519.01
• IUPAC Name: N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H18BrN3O6S/c1-3-30-17-9-14(10-18-20(27)24-21(32-18)23-12(2)26)8-16(22)19(17)31-11-13-4-6-15(7-5-13)25(28)29/h4-10H,3,11H2,1-2H3,(H,23,24,26,27)/b18-10-
• InChIKey: FPOZBCUJXIKCMM-ZDLGFXPLSA-N
• XLogP: 4.44
• TPSA: 120.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.36
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 126030512) is N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The InChIKey is FPOZBCUJXIKCMM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H18BrN3O6S/c1-3-30-17-9-14(10-18-20(27)24-21(32-18)23-12(2)26)8-16(22)19(17)31-11-13-4-6-15(7-5-13)25(28)29/h4-10H,3,11H2,1-2H3,(H,23,24,26,27)/b18-10-.

What are the key properties of N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 520.36 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126030512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).