(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C19H17BrN2O4S — CID 2278074

About (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2278074) has the molecular formula C19H17BrN2O4S and a molecular weight of 449.33 g/mol. Its IUPAC name is (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 2278074
• Molecular Formula: C19H17BrN2O4S
• Molecular Weight: 449.33 g/mol
• Exact Mass: 448.01
• IUPAC Name: (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1ccc(OCCOc2ccc(Br)cc2/C=C2/SC(N)=NC2=O)cc1
• InChI: InChI=1S/C19H17BrN2O4S/c1-24-14-3-5-15(6-4-14)25-8-9-26-16-7-2-13(20)10-12(16)11-17-18(23)22-19(21)27-17/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23)/b17-11+
• InChIKey: AMKOGUXCFNRJDG-GZTJUZNOSA-N
• XLogP: 3.84
• TPSA: 83.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.33
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2278074) is (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is COc1ccc(OCCOc2ccc(Br)cc2/C=C2/SC(N)=NC2=O)cc1.

What is the InChIKey of (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The InChIKey is AMKOGUXCFNRJDG-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17BrN2O4S/c1-24-14-3-5-15(6-4-14)25-8-9-26-16-7-2-13(20)10-12(16)11-17-18(23)22-19(21)27-17/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23)/b17-11+.

What are the key properties of (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 449.33 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2278074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).